diff --git a/doc/src/Eqs/bond_oxdna_fene.jpg b/doc/src/Eqs/bond_oxdna_fene.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..3d1157a29a33708fbd54df8ed86b853fb76bc62b
Binary files /dev/null and b/doc/src/Eqs/bond_oxdna_fene.jpg differ
diff --git a/doc/src/Eqs/bond_oxdna_fene.tex b/doc/src/Eqs/bond_oxdna_fene.tex
new file mode 100644
index 0000000000000000000000000000000000000000..ba7248e20b5cd66d27eea6ecb7f1f6cbd9fc8277
--- /dev/null
+++ b/doc/src/Eqs/bond_oxdna_fene.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+\pagestyle{empty}
+
+\begin{document}
+
+$$
+ E = - \frac{\epsilon}{2} \ln \left[ 1 - \left(\frac{r-r0}{\Delta}\right)^2\right]
+$$
+
+\end{document}
diff --git a/doc/src/PDF/USER-CGDNA-overview.pdf b/doc/src/PDF/USER-CGDNA-overview.pdf
new file mode 100644
index 0000000000000000000000000000000000000000..092451b4612cae40a42664d0364a0f7575b5b240
Binary files /dev/null and b/doc/src/PDF/USER-CGDNA-overview.pdf differ
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 0e4b6037c153fa3c32e7d82d2a3475fde6e95ee0..61e667e933070f705d21f69d6e77b5425a843cea 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -84,7 +84,6 @@ Package, Description, Author(s), Doc page, Example, Library
"PERI"_#PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, -
"POEMS"_#POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems
"PYTHON"_#PYTHON, embed Python code in an input script, -, "python"_python.html, python, lib/python
-"REAX"_#REAX, ReaxFF potential, Aidan Thompson (Sandia), "pair_style reax"_pair_reax.html, reax, lib/reax
"REPLICA"_#REPLICA, multi-replica methods, -, "Section 6.6.5"_Section_howto.html#howto_5, tad, -
"RIGID"_#RIGID, rigid bodies, -, "fix rigid"_fix_rigid.html, rigid, -
"SHOCK"_#SHOCK, shock loading methods, -, "fix msst"_fix_msst.html, -, -
@@ -1140,6 +1139,7 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library
"USER-ATC"_#USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (1), "fix atc"_fix_atc.html, USER/atc, "atc"_atc, lib/atc
"USER-AWPMD"_#USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd
"USER-CG-CMM"_#USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, -
+"USER-CGDNA"_#USER-CGDNA, coarse-grained DNA force fields, Oliver Henrich (U Edinburgh), src/USER-CGDNA/README, USER/cgdna, -, -
"USER-COLVARS"_#USER-COLVARS, collective variables, Fiorin & Henin & Kohlmeyer (2), "fix colvars"_fix_colvars.html, USER/colvars, "colvars"_colvars, lib/colvars
"USER-DIFFRACTION"_#USER-DIFFRACTION, virutal x-ray and electron diffraction, Shawn Coleman (ARL),"compute xrd"_compute_xrd.html, USER/diffraction, -, -
"USER-DPD"_#USER-DPD, reactive dissipative particle dynamics (DPD), Larentzos & Mattox & Brennan (5), src/USER-DPD/README, USER/dpd, -, -
@@ -1284,6 +1284,32 @@ him directly if you have questions.
:line
+USER-CGDNA package :link(USER-CGDNA),h5
+
+Contents: The CGDNA package implements coarse-grained force fields
+for single- and double-stranded DNA. This is at the moment mainly
+the oxDNA model, developed by Doye, Louis and Ouldridge at the
+University of Oxford.
+The package also contains Langevin-type rigid-body integrators
+with improved stability.
+
+See these doc pages to get started:
+
+"bond_style oxdna_fene"_bond_oxdna_fene.html
+
+"pair_style oxdna_excv"_pair_oxdna_excv.html
+
+"fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
+
+Supporting info: /src/USER-CGDNA/README, "bond_style oxdna_fene"_bond_oxdna_fene.html,
+"pair_style oxdna_excv"_pair_oxdna_excv.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
+
+Author: Oliver Henrich at the University of Edinburgh, UK (o.henrich
+at epcc.ed.ac.uk or ohenrich at ph.ed.ac.uk). Contact him directly
+if you have any questions.
+
+:line
+
USER-COLVARS package :link(USER-COLVARS),h5
Contents: COLVARS stands for collective variables which can be used to
diff --git a/doc/src/bond_oxdna_fene.txt b/doc/src/bond_oxdna_fene.txt
new file mode 100644
index 0000000000000000000000000000000000000000..23018c2ab7096eb847559b019a1d302da2d47951
--- /dev/null
+++ b/doc/src/bond_oxdna_fene.txt
@@ -0,0 +1,70 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+bond_style oxdna_fene command :h3
+
+[Syntax:]
+
+bond_style oxdna_fene :pre
+
+[Examples:]
+
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525 :pre
+
+[Description:]
+
+The {oxdna_fene} bond style uses the potential
+
+:c,image(Eqs/bond_oxdna_fene.jpg)
+
+to define a modified finite extensible nonlinear elastic (FENE) potential
+"(Ouldridge)"_#oxdna_fene to model the connectivity of the phosphate backbone
+in the oxDNA force field for coarse-grained modelling of DNA.
+
+The following coefficients must be defined for the bond type via the
+"bond_coeff"_bond_coeff.html command as given in the above example, or in
+the data file or restart files read by the "read_data"_read_data.html
+or "read_restart"_read_restart.html commands:
+
+epsilon (energy)
+Delta (distance)
+r0 (distance) :ul
+
+NOTE: This bond style has to be used together with the corresponding oxDNA pair styles
+for excluded volume interaction {oxdna_excv}, stacking {oxdna_stk}, cross-stacking {oxdna_xstk}
+and coaxial stacking interaction {oxdna_coaxstk} as well as hydrogen-bonding interaction {oxdna_hbond} (see also documentation of
+"pair_style oxdna_excv"_pair_oxdna_excv.html). The coefficients
+in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model.
+
+Example input and data files can be found in /examples/USER/cgdna/examples/duplex1/ and /duplex2/.
+A simple python setup tool which creates single straight or helical DNA strands,
+DNA duplexes or arrays of DNA duplexes can be found in /examples/USER/cgdna/util/.
+A technical report with more information on the model, the structure of the input file,
+the setup tool and the performance of the LAMMPS-implementation of oxDNA
+can be found "here"_PDF/USER-CGDNA-overview.pdf.
+
+:line
+
+[Restrictions:]
+
+This bond style can only be used if LAMMPS was built with the
+USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+
+[Related commands:]
+
+"pair_style oxdna_excv"_pair_oxdna_excv.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "bond_coeff"_bond_coeff.html
+
+[Default:] none
+
+:line
+
+:link(oxdna_fene)
+[(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
diff --git a/doc/src/bonds.txt b/doc/src/bonds.txt
index a900fdf611682e46e2dd2935d93c0889db22a498..ee35672aa1194b001640d9a95a7ec59c53d47c34 100644
--- a/doc/src/bonds.txt
+++ b/doc/src/bonds.txt
@@ -15,6 +15,7 @@ Bond Styles :h1
bond_morse
bond_none
bond_nonlinear
+ bond_oxdna_fene
bond_quartic
bond_table
bond_zero
diff --git a/doc/src/fix_nve_dot.txt b/doc/src/fix_nve_dot.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4c80cc2dd48de722c266f7b47e3d6e1880ca0d80
--- /dev/null
+++ b/doc/src/fix_nve_dot.txt
@@ -0,0 +1,61 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix nve/dot command :h3
+
+[Syntax:]
+
+fix ID group-ID nve/dot :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+nve/dot = style name of this fix command :l
+:ule
+
+[Examples:]
+
+fix 1 all nve/dot :pre
+
+[Description:]
+
+Apply a rigid-body integrator as described in "(Davidchack)"_#Davidchack
+to a group of atoms, but without Langevin dynamics.
+This command performs Molecular dynamics (MD)
+via a velocity-Verlet algorithm and an evolution operator that rotates
+the quaternion degrees of freedom, similar to the scheme outlined in "(Miller)"_#Miller.
+
+This command is the equivalent of the "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
+without damping and noise and can be used to determine the stability range
+in a NVE ensemble prior to using the Langevin-type DOTC-integrator
+(see also "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html).
+The command is equivalent to the "fix nve"_fix_nve.html.
+The particles are always considered to have a finite size.
+
+An example input file can be found in /examples/USER/cgdna/examples/duplex1/.
+A technical report with more information on this integrator can be found
+"here"_PDF/USER-CGDNA-overview.pdf.
+
+:line
+
+[Restrictions:]
+
+These pair styles can only be used if LAMMPS was built with the
+USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+[Related commands:]
+
+"fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "fix nve"_fix_nve.html
+
+[Default:] none
+
+:line
+
+:link(Davidchack)
+[(Davidchack)] R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
+:link(Miller)
+[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
diff --git a/doc/src/fix_nve_dotc_langevin.txt b/doc/src/fix_nve_dotc_langevin.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e89151e3b0a72b5f3b4f9b521e1b058827f42664
--- /dev/null
+++ b/doc/src/fix_nve_dotc_langevin.txt
@@ -0,0 +1,134 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix nve/dotc/langevin command :h3
+
+[Syntax:]
+
+fix ID group-ID nve/dotc/langevin Tstart Tstop damp seed keyword value :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+nve/dotc/langevin = style name of this fix command :l
+Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
+damp = damping parameter (time units) :l
+seed = random number seed to use for white noise (positive integer) :l
+keyword = {angmom} :l
+ {angmom} value = factor
+ factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below :pre
+:ule
+
+[Examples:]
+
+fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 :pre
+
+[Description:]
+
+Apply a rigid-body Langevin-type integrator of the kind "Langevin C"
+as described in "(Davidchack)"_#Davidchack
+to a group of atoms, which models an interaction with an implicit background
+solvent. This command performs Brownian dynamics (BD)
+via a technique that splits the integration into a deterministic Hamiltonian
+part and the Ornstein-Uhlenbeck process for noise and damping.
+The quaternion degrees of freedom are updated though an evolution
+operator which performs a rotation in quaternion space, preserves
+the quaternion norm and is akin to "(Miller)"_#Miller.
+
+In terms of syntax this command has been closely modelled on the
+"fix langevin"_fix_langevin.html and its {angmom} option. But it combines
+the "fix nve"_fix_nve.html and the "fix langevin"_fix_langevin.html in
+one single command. The main feature is improved stability
+over the standard integrator, permitting slightly larger timestep sizes.
+
+NOTE: Unlike the "fix langevin"_fix_langevin.html this command performs
+also time integration of the translational and quaternion degrees of freedom.
+
+The total force on each atom will have the form:
+
+F = Fc + Ff + Fr
+Ff = - (m / damp) v
+Fr is proportional to sqrt(Kb T m / (dt damp)) :pre
+
+Fc is the conservative force computed via the usual inter-particle
+interactions ("pair_style"_pair_style.html,
+"bond_style"_bond_style.html, etc).
+
+The Ff and Fr terms are implicitly taken into account by this fix
+on a per-particle basis.
+
+Ff is a frictional drag or viscous damping term proportional to the
+particle's velocity. The proportionality constant for each atom is
+computed as m/damp, where m is the mass of the particle and damp is
+the damping factor specified by the user.
+
+Fr is a force due to solvent atoms at a temperature T randomly bumping
+into the particle. As derived from the fluctuation/dissipation
+theorem, its magnitude as shown above is proportional to sqrt(Kb T m /
+dt damp), where Kb is the Boltzmann constant, T is the desired
+temperature, m is the mass of the particle, dt is the timestep size,
+and damp is the damping factor. Random numbers are used to randomize
+the direction and magnitude of this force as described in
+"(Dunweg)"_#Dunweg, where a uniform random number is used (instead of
+a Gaussian random number) for speed.
+
+:line
+
+{Tstart} and {Tstop} have to be constant values, i.e. they cannot
+be variables.
+
+The {damp} parameter is specified in time units and determines how
+rapidly the temperature is relaxed. For example, a value of 0.03
+means to relax the temperature in a timespan of (roughly) 0.03 time
+units tau (see the "units"_units.html command).
+The damp factor can be thought of as inversely related to the
+viscosity of the solvent, i.e. a small relaxation time implies a
+hi-viscosity solvent and vice versa. See the discussion about gamma
+and viscosity in the documentation for the "fix
+viscous"_fix_viscous.html command for more details.
+
+The random # {seed} must be a positive integer. A Marsaglia random
+number generator is used. Each processor uses the input seed to
+generate its own unique seed and its own stream of random numbers.
+Thus the dynamics of the system will not be identical on two runs on
+different numbers of processors.
+
+The keyword/value option has to be used in the following way:
+
+This fix has to be used together with the {angmom} keyword. The
+particles are always considered to have a finite size.
+The keyword {angmom} enables thermostatting of the rotational degrees of
+freedom in addition to the usual translational degrees of freedom.
+
+The scale factor after the {angmom} keyword gives the ratio of the rotational to
+the translational friction coefficient.
+
+An example input file can be found in /examples/USER/cgdna/examples/duplex2/.
+A technical report with more information on this integrator can be found
+"here"_PDF/USER-CGDNA-overview.pdf.
+
+:line
+
+[Restrictions:]
+
+These pair styles can only be used if LAMMPS was built with the
+USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+[Related commands:]
+
+"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html,
+
+[Default:] none
+
+:line
+
+:link(Davidchack)
+[(Davidchack)] R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
+:link(Miller)
+[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
+:link(Dunweg)
+[(Dunweg)] B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991).
diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt
index 01089b650d0ae27a1a0cdcb533aee85752e4907c..7997f6f1d47ce442deea3d7231c80ccf41fd8d06 100644
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@@ -84,6 +84,8 @@ Fixes :h1
fix_nve_asphere
fix_nve_asphere_noforce
fix_nve_body
+ fix_nve_dot
+ fix_nve_dotc_langevin
fix_nve_eff
fix_nve_limit
fix_nve_line
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index c4834dbbda702064edd6dbcb3ad8179bf477bfe6..0e4f3a8db8e9d19c79006f737da1df0a00607a18 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -194,7 +194,6 @@ fix_meso.html
fix_meso_stationary.html
fix_momentum.html
fix_move.html
-fix_mscg.html
fix_msst.html
fix_neb.html
fix_nh.html
@@ -210,6 +209,8 @@ fix_nve.html
fix_nve_asphere.html
fix_nve_asphere_noforce.html
fix_nve_body.html
+fix_nve_dot.html
+fix_nve_dotc_langevin.html
fix_nve_eff.html
fix_nve_limit.html
fix_nve_line.html
@@ -217,7 +218,6 @@ fix_nve_manifold_rattle.html
fix_nve_noforce.html
fix_nve_sphere.html
fix_nve_tri.html
-fix_nvk.html
fix_nvt_asphere.html
fix_nvt_body.html
fix_nvt_manifold_rattle.html
@@ -458,6 +458,7 @@ pair_multi_lucy_rx.html
pair_nb3b_harmonic.html
pair_nm.html
pair_none.html
+pair_oxdna_excv.html
pair_peri.html
pair_polymorphic.html
pair_quip.html
@@ -496,6 +497,7 @@ pair_zero.html
bond_class2.html
bond_fene.html
bond_fene_expand.html
+bond_oxdna_fene.html
bond_harmonic.html
bond_harmonic_shift.html
bond_harmonic_shift_cut.html
diff --git a/doc/src/pair_oxdna_excv.txt b/doc/src/pair_oxdna_excv.txt
new file mode 100644
index 0000000000000000000000000000000000000000..23a727b3b99c52e7b36af473166d0f1c5af58bd3
--- /dev/null
+++ b/doc/src/pair_oxdna_excv.txt
@@ -0,0 +1,80 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style oxdna_excv command :h3
+pair_style oxdna_stk command :h3
+pair_style oxdna_hbond command :h3
+pair_style oxdna_xstk command :h3
+pair_style oxdna_coaxstk command :h3
+
+[Syntax:]
+
+pair_style style :pre
+
+style = {hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk} :ul
+
+[Examples:]
+
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 :pre
+
+[Description:]
+
+The {oxdna} pair styles compute the pairwise-additive parts of the oxDNA force field
+for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the
+excluded volume interaction {oxdna_excv}, the stacking {oxdna_stk}, cross-stacking {oxdna_xstk}
+and coaxial stacking interaction {oxdna_coaxstk} as well
+as the hydrogen-bonding interaction {oxdna_hbond} between complementary pairs of nucleotides on
+opposite strands.
+
+The exact functional form of the pair styles is rather complex, which manifests itself in the 144 coefficients
+in the above example. The individual potentials consist of products of modulation factors,
+which themselves are constructed from a number of more basic potentials
+(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms.
+We refer to "(Ouldridge-DPhil)"_#Ouldridge-DPhil and "(Ouldridge)"_#Ouldridge
+for a detailed description of the oxDNA force field.
+
+NOTE: These pair styles have to be used together with the related oxDNA bond style
+{oxdna_fene} for the connectivity of the phosphate backbone (see also documentation of
+"bond_style oxdna_fene"_bond_oxdna_fene.html). The coefficients
+in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model.
+
+Example input and data files can be found in /examples/USER/cgdna/examples/duplex1/Â and /duplex2/.
+A simple python setup tool which creates single straight or helical DNA strands,
+DNA duplexes or arrays of DNA duplexes can be found in /examples/USER/cgdna/util/.
+A technical report with more information on the model, the structure of the input file,
+the setup tool and the performance of the LAMMPS-implementation of oxDNA
+can be found "here"_PDF/USER-CGDNA-overview.pdf.
+
+:line
+
+[Restrictions:]
+
+These pair styles can only be used if LAMMPS was built with the
+USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+[Related commands:]
+
+"bond_style oxdna_fene"_bond_oxdna_fene.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "pair_coeff"_pair_coeff.html
+
+[Default:] none
+
+:line
+
+:link(Ouldridge-DPhil)
+[(Ouldrigde-DPhil)] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
+
+:link(Ouldridge)
+[(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index c984701d9ec0d61acd144b86d765d0c636fc01c9..7c18623d11054bbeb982a7c54b151e963a61f80d 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -65,6 +65,7 @@ Pair Styles :h1
pair_nb3b_harmonic
pair_nm
pair_none
+ pair_oxdna_excv
pair_peri
pair_polymorphic
pair_quip
diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README
new file mode 100644
index 0000000000000000000000000000000000000000..52f32ef1aae64852d1e40327903dce30aab5728a
--- /dev/null
+++ b/examples/USER/cgdna/README
@@ -0,0 +1,28 @@
+This directory contains example data and input files
+and utility scripts for the oxDNA coarse-grained model
+for DNA.
+
+/examples/duplex1:
+Input, data and log files for a DNA duplex (double-stranded DNA)
+consisiting of 5 base pairs. The duplex contains two strands with
+complementary base pairs. The topology is
+
+A - A - A - A - A
+| | | | |
+T - T - T - T - T
+
+/examples/duplex2:
+Input, data and log files for a nicked DNA duplex (double-stranded DNA)
+consisiting of 8 base pairs. The duplex contains strands with
+complementary base pairs, but the backbone on one side is not continuous:
+two individual strands on one side form a duplex with a longer single
+strand on the other side. The topology is
+
+A - A - A - A - A - A - A - A
+| | | | | | | |
+T - T - T T - T - T - T - T
+
+/util:
+This directory contains a simple python setup tool which creates
+single straight or helical DNA strands, DNA duplexes or arrays of DNA
+duplexes.
diff --git a/examples/USER/cgdna/examples/duplex1/data.duplex1 b/examples/USER/cgdna/examples/duplex1/data.duplex1
new file mode 100644
index 0000000000000000000000000000000000000000..98fad9ca2128e581e45f8afc9e5f820aad79c782
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex1/data.duplex1
@@ -0,0 +1,74 @@
+# LAMMPS data file
+10 atoms
+10 ellipsoids
+8 bonds
+
+4 atom types
+1 bond types
+
+# System size
+-20.000000 20.000000 xlo xhi
+-20.000000 20.000000 ylo yhi
+-20.000000 20.000000 zlo zhi
+
+# Atom masses for each atom type
+Masses
+
+1 3.1575
+2 3.1575
+3 3.1575
+4 3.1575
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 1 1
+2 1 1.3274493266864451e-01 -4.2912827978022683e-01 3.7506163469402809e-01 1 1 1
+3 1 4.8460810659772807e-01 -7.0834970533509178e-01 7.5012326938805618e-01 1 1 1
+4 1 9.3267359196674593e-01 -7.4012419946742802e-01 1.1251849040820843e+00 1 1 1
+5 1 1.3204192238113461e+00 -5.1335201721887447e-01 1.5002465387761124e+00 1 1 1
+6 4 1.9958077618865377e-01 5.1335201721887447e-01 1.5002465387761124e+00 1 1 1
+7 4 5.8732640803325409e-01 7.4012419946742802e-01 1.1251849040820843e+00 1 1 1
+8 4 1.0353918934022719e+00 7.0834970533509178e-01 7.5012326938805618e-01 1 1 1
+9 4 1.3872550673313555e+00 4.2912827978022683e-01 3.7506163469402809e-01 1 1 1
+10 4 1.5200000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 1 1
+
+# Atom-ID, translational, rotational velocity
+Velocities
+
+1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+2 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 9.5533648912560598e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.9552020666133955e-01
+3 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 8.2533561490967822e-01 0.0000000000000000e+00 0.0000000000000000e+00 5.6464247339503526e-01
+4 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 6.2160996827066439e-01 0.0000000000000000e+00 0.0000000000000000e+00 7.8332690962748319e-01
+5 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 3.6235775447667351e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.3203908596722607e-01
+6 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 9.3203908596722607e-01 -3.6235775447667351e-01 0.0000000000000000e+00
+7 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 7.8332690962748319e-01 -6.2160996827066439e-01 0.0000000000000000e+00
+8 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 5.6464247339503526e-01 -8.2533561490967822e-01 0.0000000000000000e+00
+9 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 2.9552020666133955e-01 -9.5533648912560598e-01 0.0000000000000000e+00
+10 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0.0000000000000000e+00
+
+# Bond topology
+Bonds
+
+1 1 1 2
+2 1 2 3
+3 1 3 4
+4 1 4 5
+5 1 6 7
+6 1 7 8
+7 1 8 9
+8 1 9 10
diff --git a/examples/USER/cgdna/examples/duplex1/input.duplex1 b/examples/USER/cgdna/examples/duplex1/input.duplex1
new file mode 100644
index 0000000000000000000000000000000000000000..b2d07635f5c8b07445ad8dec1509acf93128349e
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex1/input.duplex1
@@ -0,0 +1,75 @@
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+
+set atom * mass 3.1575
+
+group all type 1 4
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+
+#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.1 b/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..5efeb81f31836f9e0b02008c577bb01e8f635e8d
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.1
@@ -0,0 +1,1161 @@
+LAMMPS (9 Jan 2017)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+dump pos all xyz 1000 traj.${number}.xyz
+dump pos all xyz 1000 traj.1.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.1.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.1.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna_excv, perpetual
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna_stk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna_hbond, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna_xstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna_coaxstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+Memory usage per processor = 5.86358 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.470774 0.036081579 -1.4346924 -6.339694e-06
+1000 ekin = 0.00123404043000366 | erot = 0.00646769534827975 | epot = -14.3546261529315 | etot = -14.3469244171532
+2000 ekin = 0.00488103231438368 | erot = 0.0256317359652192 | epot = -14.3774371854873 | etot = -14.3469244172077
+3000 ekin = 0.0107784207921157 | erot = 0.056786088017655 | epot = -14.4144889261055 | etot = -14.3469244172957
+4000 ekin = 0.0186647330694871 | erot = 0.0987910824173273 | epot = -14.4643802328997 | etot = -14.3469244174129
+5000 ekin = 0.0281937332726305 | erot = 0.150128945453725 | epot = -14.5252470962795 | etot = -14.3469244175532
+6000 ekin = 0.0389540287183504 | erot = 0.208980749130238 | epot = -14.5948591955576 | etot = -14.3469244177091
+7000 ekin = 0.0504935776445132 | erot = 0.273322598041194 | epot = -14.6707405935574 | etot = -14.3469244178717
+8000 ekin = 0.0623480096279022 | erot = 0.341036766688594 | epot = -14.7503091943479 | etot = -14.3469244180314
+9000 ekin = 0.0740710040887045 | erot = 0.410031017536991 | epot = -14.8310264398043 | etot = -14.3469244181786
+10000 ekin = 0.0852642964185629 | erot = 0.478356944260707 | epot = -14.9105456589839 | etot = -14.3469244183047
+11000 ekin = 0.0956043668447373 | erot = 0.544316486928552 | epot = -14.986845272176 | etot = -14.3469244184027
+12000 ekin = 0.104862718572319 | erot = 0.606545379544404 | epot = -15.0583325165853 | etot = -14.3469244184686
+13000 ekin = 0.11291705289491 | erot = 0.664063750092623 | epot = -15.123905221489 | etot = -14.3469244185014
+14000 ekin = 0.119751677670702 | erot = 0.716287644235304 | epot = -15.1829637404098 | etot = -14.3469244185038
+15000 ekin = 0.125447030990615 | erot = 0.763000600436352 | epot = -15.2353720499082 | etot = -14.3469244184813
+16000 ekin = 0.130159945371048 | erot = 0.804290620114567 | epot = -15.2813749839269 | etot = -14.3469244184413
+17000 ekin = 0.134097778320666 | erot = 0.840463501134158 | epot = -15.3214856978469 | etot = -14.3469244183921
+18000 ekin = 0.137490394359836 | erot = 0.871947053377696 | epot = -15.3563618660791 | etot = -14.3469244183415
+19000 ekin = 0.140564004383782 | erot = 0.899201255044638 | epot = -15.3866896777242 | etot = -14.3469244182958
+20000 ekin = 0.143520118138054 | erot = 0.922646916572959 | epot = -15.4130914529698 | etot = -14.3469244182588
+21000 ekin = 0.146521619264526 | erot = 0.942620746561272 | epot = -15.4360667840578 | etot = -14.346924418232
+22000 ekin = 0.149686581460754 | erot = 0.959359187064546 | epot = -15.4559701867401 | etot = -14.3469244182148
+23000 ekin = 0.153089210837736 | erot = 0.973008302181813 | epot = -15.4730219312243 | etot = -14.3469244182047
+24000 ekin = 0.156766406806565 | erot = 0.983653267938668 | epot = -15.4873440929435 | etot = -14.3469244181982
+25000 ekin = 0.16072794108383 | erot = 0.991359009624147 | epot = -15.4990113688998 | etot = -14.3469244181918
+26000 ekin = 0.164968131214979 | erot = 0.996213209637899 | epot = -15.5081057590351 | etot = -14.3469244181822
+27000 ekin = 0.169477053938345 | erot = 0.998363931747894 | epot = -15.5147654038532 | etot = -14.346924418167
+28000 ekin = 0.174249712786094 | erot = 0.998046025059054 | epot = -15.51922015599 | etot = -14.3469244181449
+29000 ekin = 0.179292054687178 | erot = 0.995592823152737 | epot = -15.5218092959558 | etot = -14.3469244181159
+30000 ekin = 0.18462324353934 | erot = 0.99143203419228 | epot = -15.5229796958131 | etot = -14.3469244180815
+31000 ekin = 0.190274080134003 | erot = 0.98606680468741 | epot = -15.5232653028653 | etot = -14.3469244180439
+32000 ekin = 0.196281860730367 | erot = 0.980044515657361 | epot = -15.523250794394 | etot = -14.3469244180063
+33000 ekin = 0.202682267899251 | erot = 0.97391683637515 | epot = -15.5235235222466 | etot = -14.3469244179722
+34000 ekin = 0.209499093110876 | erot = 0.96819494539717 | epot = -15.5246184564537 | etot = -14.3469244179457
+35000 ekin = 0.216732737851431 | erot = 0.963303779020788 | epot = -15.5269609348023 | etot = -14.34692441793
+36000 ekin = 0.224348589499316 | erot = 0.95953892164247 | epot = -15.5308119290706 | etot = -14.3469244179288
+37000 ekin = 0.232266583995801 | erot = 0.957029576862672 | epot = -15.5362205788028 | etot = -14.3469244179443
+38000 ekin = 0.240353581518137 | erot = 0.955711150172918 | epot = -15.5429891496688 | etot = -14.3469244179778
+39000 ekin = 0.248420545556929 | erot = 0.955311341842844 | epot = -15.5506563054286 | etot = -14.3469244180288
+40000 ekin = 0.256226755069095 | erot = 0.955354002419717 | epot = -15.5585051755838 | etot = -14.346924418095
+41000 ekin = 0.263493079105498 | erot = 0.955184730537916 | epot = -15.5656022278145 | etot = -14.3469244181711
+42000 ekin = 0.269925316181127 | erot = 0.954020512624127 | epot = -15.5708702470552 | etot = -14.34692441825
+43000 ekin = 0.275246474814205 | erot = 0.951022062396482 | epot = -15.5731929555336 | etot = -14.3469244183229
+44000 ekin = 0.279233784791351 | erot = 0.94538214402196 | epot = -15.5715403471944 | etot = -14.3469244183811
+45000 ekin = 0.281752994857228 | erot = 0.936417479476279 | epot = -15.5650948927509 | etot = -14.3469244184174
+46000 ekin = 0.282780606573473 | erot = 0.92364827059958 | epot = -15.5533532956012 | etot = -14.3469244184281
+47000 ekin = 0.282405718238477 | erot = 0.906850270950964 | epot = -15.5361804076034 | etot = -14.346924418414
+48000 ekin = 0.280807845559697 | erot = 0.886070472361362 | epot = -15.5138027363006 | etot = -14.3469244183795
+49000 ekin = 0.278214419282938 | erot = 0.861606978686831 | epot = -15.4867458163016 | etot = -14.3469244183319
+50000 ekin = 0.274848825047848 | erot = 0.833962658096598 | epot = -15.4557359014229 | etot = -14.3469244182784
+51000 ekin = 0.27088351029997 | erot = 0.803786884906416 | epot = -15.4215948134315 | etot = -14.3469244182252
+52000 ekin = 0.266410893205712 | erot = 0.771818557120896 | epot = -15.3851538685021 | etot = -14.3469244181755
+53000 ekin = 0.26143828938214 | erot = 0.73883807397276 | epot = -15.3472007814852 | etot = -14.3469244181303
+54000 ekin = 0.255904846941171 | erot = 0.705629402071983 | epot = -15.3084586671025 | etot = -14.3469244180893
+55000 ekin = 0.249712112700493 | erot = 0.672948862713817 | epot = -15.269585393466 | etot = -14.3469244180517
+56000 ekin = 0.24275753891273 | erot = 0.641496217530026 | epot = -15.2311781744602 | etot = -14.3469244180174
+57000 ekin = 0.234961973465197 | erot = 0.611885445735761 | epot = -15.1937718371882 | etot = -14.3469244179872
+58000 ekin = 0.226286270205912 | erot = 0.584615615752083 | epot = -15.1578263039205 | etot = -14.3469244179625
+59000 ekin = 0.216736483157943 | erot = 0.560044795396745 | epot = -15.1237056964998 | etot = -14.3469244179451
+60000 ekin = 0.206360166541683 | erot = 0.538371109119174 | epot = -15.0916556935972 | etot = -14.3469244179363
+61000 ekin = 0.195237606251584 | erot = 0.519624794125573 | epot = -15.0617868183139 | etot = -14.3469244179367
+62000 ekin = 0.183471669856097 | erot = 0.503673910760986 | epot = -15.0340699985627 | etot = -14.3469244179456
+63000 ekin = 0.171179019679183 | erot = 0.490244778707947 | epot = -15.0083482163486 | etot = -14.3469244179614
+64000 ekin = 0.158484259647281 | erot = 0.478956570017033 | epot = -14.9843652476453 | etot = -14.346924417981
+65000 ekin = 0.14551751595465 | erot = 0.469367861471141 | epot = -14.9618097954268 | etot = -14.346924418001
+66000 ekin = 0.132415098678778 | erot = 0.46103128829489 | epot = -14.940370804991 | etot = -14.3469244180173
+67000 ekin = 0.119322256451176 | erot = 0.45355079437983 | epot = -14.9197974688575 | etot = -14.3469244180265
+68000 ekin = 0.106396607030547 | erot = 0.446634606032547 | epot = -14.8999556310883 | etot = -14.3469244180252
+69000 ekin = 0.0938106286841609 | erot = 0.44013643621541 | epot = -14.8808714829116 | etot = -14.346924418012
+70000 ekin = 0.0817516858545605 | erot = 0.434078064981669 | epot = -14.8627541688232 | etot = -14.3469244179869
+71000 ekin = 0.0704184772974007 | erot = 0.428648642394383 | epot = -14.8459915376438 | etot = -14.346924417952
+72000 ekin = 0.0600135092878167 | erot = 0.424179693924459 | epot = -14.8311176211233 | etot = -14.346924417911
+73000 ekin = 0.0507320919402277 | erot = 0.421099231239462 | epot = -14.8187557410483 | etot = -14.3469244178686
+74000 ekin = 0.0427492367076643 | erot = 0.41987254883283 | epot = -14.8095462033703 | etot = -14.3469244178298
+75000 ekin = 0.0362064753385033 | erot = 0.420940100534773 | epot = -14.8040709936721 | etot = -14.3469244177988
+76000 ekin = 0.0312008454037421 | erot = 0.424663469954266 | epot = -14.8027887331369 | etot = -14.3469244177789
+77000 ekin = 0.0277780161940217 | erot = 0.431288621899179 | epot = -14.8059910558641 | etot = -14.3469244177709
+78000 ekin = 0.0259308090789813 | erot = 0.440931760486339 | epot = -14.8137869873394 | etot = -14.3469244177741
+79000 ekin = 0.0256033592019824 | erot = 0.453588172988778 | epot = -14.8261159499767 | etot = -14.346924417786
+80000 ekin = 0.0267000997884638 | erot = 0.469159606150317 | epot = -14.842784123742 | etot = -14.3469244178032
+81000 ekin = 0.0290978635473218 | erot = 0.487492119370986 | epot = -14.8635144007408 | etot = -14.3469244178225
+82000 ekin = 0.0326588747273602 | erot = 0.508414736692708 | epot = -14.8879980292611 | etot = -14.346924417841
+83000 ekin = 0.0372423456347656 | erot = 0.53176980129552 | epot = -14.9159365647876 | etot = -14.3469244178573
+84000 ekin = 0.0427127799946311 | erot = 0.557428411925194 | epot = -14.9470656097911 | etot = -14.3469244178713
+85000 ekin = 0.0489438131777425 | erot = 0.585287975085401 | epot = -14.9811562061474 | etot = -14.3469244178843
+86000 ekin = 0.0558173152522336 | erot = 0.615252841830924 | epot = -15.017994574982 | etot = -14.3469244178988
+87000 ekin = 0.0632183618869131 | erot = 0.647202375748556 | epot = -15.0573451555534 | etot = -14.3469244179179
+88000 ekin = 0.0710273854229842 | erot = 0.680953032444055 | epot = -15.0989048358116 | etot = -14.3469244179446
+89000 ekin = 0.0791112586399551 | erot = 0.716221873747266 | epot = -15.1422575503684 | etot = -14.3469244179811
+90000 ekin = 0.0873152085246577 | erot = 0.75259846365504 | epot = -15.1868380902086 | etot = -14.3469244180289
+91000 ekin = 0.0954573324932842 | erot = 0.789530588216289 | epot = -15.2319123387973 | etot = -14.3469244180877
+92000 ekin = 0.103327150698115 | erot = 0.826327092038182 | epot = -15.2765786608922 | etot = -14.3469244181559
+93000 ekin = 0.110689136749656 | erot = 0.862178705486256 | epot = -15.3197922604664 | etot = -14.3469244182305
+94000 ekin = 0.117291578064148 | erot = 0.896195363869645 | epot = -15.3604113602411 | etot = -14.3469244183073
+95000 ekin = 0.122880468677845 | erot = 0.92745644129247 | epot = -15.3972613283515 | etot = -14.3469244183812
+96000 ekin = 0.127217473707164 | erot = 0.955068736783355 | epot = -15.4292106289375 | etot = -14.346924418447
+97000 ekin = 0.130100379769786 | erot = 0.978226121604593 | epot = -15.455250919874 | etot = -14.3469244184996
+98000 ekin = 0.131383932710175 | erot = 0.996264599032379 | epot = -15.4745729502775 | etot = -14.346924418535
+99000 ekin = 0.130998649088566 | erot = 1.00870717312172 | epot = -15.4866302407606 | etot = -14.3469244185503
+100000 ekin = 0.128965150806196 | erot = 1.01529428135166 | epot = -15.4911838507019 | etot = -14.3469244185441
+101000 ekin = 0.125401859526975 | erot = 1.01599739390489 | epot = -15.4883236719485 | etot = -14.3469244185166
+102000 ekin = 0.120524490967099 | erot = 1.0110153964416 | epot = -15.4784643058786 | etot = -14.3469244184699
+103000 ekin = 0.114636640435365 | erot = 1.00075521044661 | epot = -15.4623162692892 | etot = -14.3469244184072
+104000 ekin = 0.108111737640758 | erot = 0.98579949868035 | epot = -15.4408356546541 | etot = -14.346924418333
+105000 ekin = 0.101367643529139 | erot = 0.966865132762301 | epot = -15.4151571945436 | etot = -14.3469244182522
+106000 ekin = 0.0948360520767211 | erot = 0.944756404067995 | epot = -15.386516874315 | etot = -14.3469244181702
+107000 ekin = 0.088929561737196 | erot = 0.92031688507042 | epot = -15.3561708648997 | etot = -14.3469244180921
+108000 ekin = 0.0840097342820283 | erot = 0.894383565831971 | epot = -15.3253177181362 | etot = -14.3469244180222
+109000 ekin = 0.0803596090734539 | erot = 0.867746512577043 | epot = -15.2950305396146 | etot = -14.3469244179641
+110000 ekin = 0.0781639282664806 | erot = 0.841116839578717 | epot = -15.2662051857647 | etot = -14.3469244179195
+111000 ekin = 0.0774996945817588 | erot = 0.815105187146296 | epot = -15.2395292996173 | etot = -14.3469244178892
+112000 ekin = 0.0783386033288049 | erot = 0.790212063217375 | epot = -15.2154750844181 | etot = -14.3469244178719
+113000 ekin = 0.0805614180433618 | erot = 0.766830277844851 | epot = -15.1943161137534 | etot = -14.3469244178651
+114000 ekin = 0.0839826608246939 | erot = 0.745258316395246 | epot = -15.1761653950854 | etot = -14.3469244178654
+115000 ekin = 0.0883823413958018 | erot = 0.725722015671683 | epot = -15.1610287749362 | etot = -14.3469244178687
+116000 ekin = 0.0935401900947954 | erot = 0.708400589271767 | epot = -15.1488651972377 | etot = -14.3469244178711
+117000 ekin = 0.0992672951909509 | erot = 0.693452203651416 | epot = -15.139643916712 | etot = -14.3469244178696
+118000 ekin = 0.105430348538054 | erot = 0.681034201747731 | epot = -15.1333889681483 | etot = -14.3469244178625
+119000 ekin = 0.111964851648546 | erot = 0.671313834889144 | epot = -15.1302031043876 | etot = -14.3469244178499
+120000 ekin = 0.118875402370016 | erot = 0.664466919964822 | epot = -15.1302667401683 | etot = -14.3469244178335
+121000 ekin = 0.126223212901066 | erot = 0.660663907351741 | epot = -15.1338115380691 | etot = -14.3469244178163
+122000 ekin = 0.134102920760845 | erot = 0.660045017708073 | epot = -15.1410723562714 | etot = -14.3469244178025
+123000 ekin = 0.142612242100093 | erot = 0.662687969911306 | epot = -15.152224629808 | etot = -14.3469244177966
+124000 ekin = 0.151818914131184 | erot = 0.668573079277906 | epot = -15.167316411212 | etot = -14.3469244178029
+125000 ekin = 0.161729646793164 | erot = 0.677551030896937 | epot = -15.1862050955146 | etot = -14.3469244178245
+126000 ekin = 0.172265506976552 | erot = 0.68931846379104 | epot = -15.208508388631 | etot = -14.3469244178634
+127000 ekin = 0.18324737791627 | erot = 0.703405763379394 | epot = -15.2335775592153 | etot = -14.3469244179197
+128000 ekin = 0.194393957212133 | erot = 0.719180285710414 | epot = -15.2604986609137 | etot = -14.3469244179912
+129000 ekin = 0.205333266530513 | erot = 0.735866719662086 | epot = -15.2881244042667 | etot = -14.3469244180741
+130000 ekin = 0.215626961293813 | erot = 0.752584490477023 | epot = -15.3151358699337 | etot = -14.3469244181629
+131000 ekin = 0.224805024717975 | erot = 0.768400094064864 | epot = -15.3401295370336 | etot = -14.3469244182508
+132000 ekin = 0.232406943198995 | erot = 0.782390181581384 | epot = -15.3617215431109 | etot = -14.3469244183305
+133000 ekin = 0.238024448805087 | erot = 0.793709358374804 | epot = -15.3786582255752 | etot = -14.3469244183953
+134000 ekin = 0.241340594708841 | erot = 0.801655381059154 | epot = -15.3899203942077 | etot = -14.3469244184397
+135000 ekin = 0.242160399407075 | erot = 0.805724092774289 | epot = -15.3948089106414 | etot = -14.34692441846
+136000 ekin = 0.240429493653439 | erot = 0.805647267339241 | epot = -15.3930011794476 | etot = -14.3469244184549
+137000 ekin = 0.236238913517421 | erot = 0.801408541767331 | epot = -15.3845718737103 | etot = -14.3469244184256
+138000 ekin = 0.22981608660566 | erot = 0.793235527465847 | epot = -15.3699760324468 | etot = -14.3469244183753
+139000 ekin = 0.221503819194614 | erot = 0.781569491317277 | epot = -15.3499977288211 | etot = -14.3469244183092
+140000 ekin = 0.211730430934984 | erot = 0.76701706302335 | epot = -15.3256719121917 | etot = -14.3469244182334
+141000 ekin = 0.200974932220612 | erot = 0.750290675278251 | epot = -15.2981900256532 | etot = -14.3469244181543
+142000 ekin = 0.189731256443599 | erot = 0.732145490353345 | epot = -15.2688011648747 | etot = -14.3469244180778
+143000 ekin = 0.178475119463549 | erot = 0.7133202990838 | epot = -15.2387198365561 | etot = -14.3469244180087
+144000 ekin = 0.167636238088885 | erot = 0.694488466735972 | epot = -15.2090491227751 | etot = -14.3469244179502
+145000 ekin = 0.157577594260432 | erot = 0.676222829110568 | epot = -15.1807248412758 | etot = -14.3469244179048
+146000 ekin = 0.148582375293398 | erot = 0.658975995270486 | epot = -15.1544827884365 | etot = -14.3469244178726
+147000 ekin = 0.140848309230618 | erot = 0.64307525245541 | epot = -15.1308479795391 | etot = -14.3469244178531
+148000 ekin = 0.134488446589826 | erot = 0.628729540421414 | epot = -15.110142404856 | etot = -14.3469244178447
+149000 ekin = 0.129537051503793 | erot = 0.616044950331437 | epot = -15.092506419681 | etot = -14.3469244178458
+150000 ekin = 0.125959138741084 | erot = 0.605044928795787 | epot = -15.0779284853909 | etot = -14.346924417854
+151000 ekin = 0.123662274043878 | erot = 0.595691723634275 | epot = -15.0662784155456 | etot = -14.3469244178674
+152000 ekin = 0.122509471622242 | erot = 0.587906407202781 | epot = -15.0573402967092 | etot = -14.3469244178842
+153000 ekin = 0.122332300795862 | erot = 0.581585835433791 | epot = -15.0508425541325 | etot = -14.3469244179028
+154000 ekin = 0.122943589368003 | erot = 0.576615930513216 | epot = -15.0464839378032 | etot = -14.346924417922
+155000 ekin = 0.124149336054551 | erot = 0.572881529262017 | epot = -15.0439552832572 | etot = -14.3469244179406
+156000 ekin = 0.125759589441408 | erot = 0.570273587799087 | epot = -15.0429575951983 | etot = -14.3469244179578
+157000 ekin = 0.1275981089251 | erot = 0.568694714533471 | epot = -15.0432172414313 | etot = -14.3469244179728
+158000 ekin = 0.12951060712049 | erot = 0.568063834298419 | epot = -15.0444988594037 | etot = -14.3469244179848
+159000 ekin = 0.13137131421519 | erot = 0.568320358747589 | epot = -15.046616090956 | etot = -14.3469244179932
+160000 ekin = 0.133087544733317 | erot = 0.569427702610443 | epot = -15.0494396653416 | etot = -14.3469244179979
+161000 ekin = 0.134601929428718 | erot = 0.571375516659073 | epot = -15.0529018640863 | etot = -14.3469244179985
+162000 ekin = 0.135892032875896 | erot = 0.574179759383397 | epot = -15.0569962102548 | etot = -14.3469244179955
+163000 ekin = 0.136967224565696 | erot = 0.577879788049627 | epot = -15.0617714306049 | etot = -14.3469244179896
+164000 ekin = 0.137862897603465 | erot = 0.582532011280785 | epot = -15.0673193268661 | etot = -14.3469244179818
+165000 ekin = 0.138632402195923 | erot = 0.588200214164874 | epot = -15.0737570343344 | etot = -14.3469244179736
+166000 ekin = 0.139337335451768 | erot = 0.594943289028923 | epot = -15.0812050424471 | etot = -14.3469244179664
+167000 ekin = 0.140037057915781 | erot = 0.602801618605983 | epot = -15.0897630944836 | etot = -14.3469244179619
+168000 ekin = 0.140778454305495 | erot = 0.611783644915585 | epot = -15.0994865171823 | etot = -14.3469244179612
+169000 ekin = 0.141587001837078 | erot = 0.621854173570648 | epot = -15.1103655933733 | etot = -14.3469244179656
+170000 ekin = 0.142460152249233 | erot = 0.632925743648095 | epot = -15.1223103138727 | etot = -14.3469244179754
+171000 ekin = 0.143363882130294 | erot = 0.644854023944055 | epot = -15.1351423240652 | etot = -14.3469244179908
+172000 ekin = 0.144233030743798 | erot = 0.657437775048885 | epot = -15.1485952238037 | etot = -14.3469244180111
+173000 ekin = 0.144975728293037 | erot = 0.670423513811568 | epot = -15.1623236601398 | etot = -14.3469244180352
+174000 ekin = 0.14548181420041 | erot = 0.683514654765165 | epot = -15.175920887027 | etot = -14.3469244180614
+175000 ekin = 0.145634648304263 | erot = 0.696384561200106 | epot = -15.1889436275924 | etot = -14.3469244180881
+176000 ekin = 0.145325144363107 | erot = 0.708692584297465 | epot = -15.2009421467733 | etot = -14.3469244181128
+177000 ekin = 0.144466274547906 | erot = 0.720101804279914 | epot = -15.2114924969614 | etot = -14.3469244181336
+178000 ekin = 0.14300585124393 | erot = 0.730296889147552 | epot = -15.2202271585406 | etot = -14.3469244181491
+179000 ekin = 0.140935300196468 | erot = 0.739000407701452 | epot = -15.2268601260562 | etot = -14.3469244181583
+180000 ekin = 0.138292609814496 | erot = 0.745986249450936 | epot = -15.2312032774263 | etot = -14.3469244181608
+181000 ekin = 0.135158769612306 | erot = 0.751089601139542 | epot = -15.233172788909 | etot = -14.3469244181571
+182000 ekin = 0.131648640465773 | erot = 0.754214085114711 | epot = -15.2327871437283 | etot = -14.3469244181478
+183000 ekin = 0.127898867199399 | erot = 0.755337794118467 | epot = -15.2301610794513 | etot = -14.3469244181334
+184000 ekin = 0.124056482430211 | erot = 0.754520503106082 | epot = -15.2255014036502 | etot = -14.3469244181139
+185000 ekin = 0.120271667010894 | erot = 0.751913811079303 | epot = -15.2191098961787 | etot = -14.3469244180885
+186000 ekin = 0.116696554555484 | erot = 0.747774241479804 | epot = -15.211395214091 | etot = -14.3469244180557
+187000 ekin = 0.113489448902292 | erot = 0.742476846651029 | epot = -15.2028907135675 | etot = -14.3469244180142
+188000 ekin = 0.110821332974434 | erot = 0.7365245519093 | epot = -15.1942703028473 | etot = -14.3469244179636
+189000 ekin = 0.108880144175789 | erot = 0.730547399020871 | epot = -15.1863519611013 | etot = -14.3469244179046
+190000 ekin = 0.107868600892907 | erot = 0.725286687530404 | epot = -15.1800797062632 | etot = -14.3469244178399
+191000 ekin = 0.107993267632984 | erot = 0.721561685854955 | epot = -15.1764793712619 | etot = -14.346924417774
+192000 ekin = 0.109445262888825 | erot = 0.720220245407393 | epot = -15.1765899260085 | etot = -14.3469244177123
+193000 ekin = 0.112375514602529 | erot = 0.722078075876668 | epot = -15.1813780081397 | etot = -14.3469244176605
+194000 ekin = 0.116868951421562 | erot = 0.727853590558618 | epot = -15.1916469596043 | etot = -14.3469244176241
+195000 ekin = 0.122922193118221 | erot = 0.738105672577869 | epot = -15.2079522833039 | etot = -14.3469244176078
+196000 ekin = 0.130428383280243 | erot = 0.753180681675708 | epot = -15.2305334825706 | etot = -14.3469244176146
+197000 ekin = 0.139171292499256 | erot = 0.773173174614687 | epot = -15.2592688847588 | etot = -14.3469244176449
+198000 ekin = 0.148829238625478 | erot = 0.797902862704422 | epot = -15.2936565190291 | etot = -14.3469244176992
+199000 ekin = 0.158988095857559 | erot = 0.82690876200877 | epot = -15.3328212756417 | etot = -14.3469244177754
+200000 ekin = 0.169161854705086 | erot = 0.859460458358259 | epot = -15.3755467309328 | etot = -14.3469244178694
+201000 ekin = 0.178818824912333 | erot = 0.89458578634689 | epot = -15.4203290292364 | etot = -14.3469244179771
+202000 ekin = 0.187411509894364 | erot = 0.931113743647743 | epot = -15.4654496716353 | etot = -14.3469244180932
+203000 ekin = 0.194408261211816 | erot = 0.967730865909505 | epot = -15.5090635453322 | etot = -14.3469244182108
+204000 ekin = 0.199324913003001 | erot = 1.00304842083106 | epot = -15.5492977521578 | etot = -14.3469244183237
+205000 ekin = 0.201754632734928 | erot = 1.03567665960535 | epot = -15.5843557107657 | etot = -14.3469244184254
+206000 ekin = 0.201394214553113 | erot = 1.06430117948745 | epot = -15.6126198125504 | etot = -14.3469244185099
+207000 ekin = 0.198065053660304 | erot = 1.08775551558073 | epot = -15.6327449878132 | etot = -14.3469244185722
+208000 ekin = 0.191727170857078 | erot = 1.10508373498048 | epot = -15.6437353244464 | etot = -14.3469244186089
+209000 ekin = 0.182484987828265 | erot = 1.11558730817974 | epot = -15.6449967146265 | etot = -14.3469244186185
+210000 ekin = 0.170584116506392 | erot = 1.11885195150634 | epot = -15.6363604866141 | etot = -14.3469244186013
+211000 ekin = 0.156399178667225 | erot = 1.11475230870819 | epot = -15.6180759059353 | etot = -14.3469244185599
+212000 ekin = 0.140413507174106 | erot = 1.10343490510516 | epot = -15.5907728307774 | etot = -14.3469244184981
+213000 ekin = 0.123192353496158 | erot = 1.08528229415287 | epot = -15.5553990660702 | etot = -14.3469244184212
+214000 ekin = 0.105351798908156 | erot = 1.06086328003241 | epot = -15.5131394972755 | etot = -14.3469244183349
+215000 ekin = 0.0875258471847334 | erot = 1.03087524053205 | epot = -15.4653255059618 | etot = -14.346924418245
+216000 ekin = 0.0703341422443948 | erot = 0.996084798525211 | epot = -15.4133433589267 | etot = -14.3469244181571
+217000 ekin = 0.0543524514240829 | erot = 0.957272505506182 | epot = -15.3585493750059 | etot = -14.3469244180756
+218000 ekin = 0.0400875771185794 | erot = 0.915186052493775 | epot = -15.3021980476164 | etot = -14.346924418004
+219000 ekin = 0.0279578141439855 | erot = 0.870505104703018 | epot = -15.2453873367915 | etot = -14.3469244179445
+220000 ekin = 0.0182795490705935 | erot = 0.823819421780168 | epot = -15.1890233887491 | etot = -14.3469244178983
+221000 ekin = 0.0112601570739786 | erot = 0.775620639088183 | epot = -15.1338052140272 | etot = -14.3469244178651
+222000 ekin = 0.00699700719986376 | erot = 0.726307006974705 | epot = -15.080228432018 | etot = -14.3469244178434
+223000 ekin = 0.00548212108499494 | erot = 0.676199491290648 | epot = -15.028606030207 | etot = -14.3469244178313
+224000 ekin = 0.00661180868754914 | erot = 0.625566869696537 | epot = -14.97910309621 | etot = -14.3469244178259
+225000 ekin = 0.0102003943805092 | erot = 0.574656769790634 | epot = -14.9317815819952 | etot = -14.3469244178241
+226000 ekin = 0.0159969329647563 | erot = 0.523729000602854 | epot = -14.8866503513902 | etot = -14.3469244178226
+227000 ekin = 0.0237036120267818 | erot = 0.473087119954273 | epot = -14.8437151497996 | etot = -14.3469244178185
+228000 ekin = 0.0329943892296406 | erot = 0.423104109953432 | epot = -14.803022916993 | etot = -14.3469244178099
+229000 ekin = 0.0435323844890146 | erot = 0.374238789521759 | epot = -14.764695591794 | etot = -14.3469244177832
+230000 ekin = 0.0549846996007294 | erot = 0.32708854046324 | epot = -14.7289976578291 | etot = -14.3469244177651
+231000 ekin = 0.0670337028779522 | erot = 0.282290069222037 | epot = -14.6962481898416 | etot = -14.3469244177416
+232000 ekin = 0.0793843425244964 | erot = 0.240494044162848 | epot = -14.6668028044019 | etot = -14.3469244177146
+233000 ekin = 0.0917676983192881 | erot = 0.202381905792588 | epot = -14.6410740217982 | etot = -14.3469244176863
+234000 ekin = 0.103941598907895 | erot = 0.168629032071404 | epot = -14.6194950486387 | etot = -14.3469244176594
+235000 ekin = 0.115689568696184 | erot = 0.139867765943579 | epot = -14.6024817522756 | etot = -14.3469244176359
+236000 ekin = 0.126819525541486 | erot = 0.116655377215551 | epot = -14.5903993203742 | etot = -14.3469244176172
+237000 ekin = 0.137163486708099 | erot = 0.0994509299594777 | epot = -14.5835388342719 | etot = -14.3469244176043
+238000 ekin = 0.146579095228906 | erot = 0.0886032263516013 | epot = -14.5821067391773 | etot = -14.3469244175968
+239000 ekin = 0.154953158395981 | erot = 0.0843498739357768 | epot = -14.5862274499255 | etot = -14.3469244175938
+240000 ekin = 0.162206737443196 | erot = 0.0868254945726794 | epot = -14.5959566496098 | etot = -14.3469244175939
+241000 ekin = 0.16830078384133 | erot = 0.0960755261678299 | epot = -14.6113007276051 | etot = -14.3469244175959
+242000 ekin = 0.173240990302357 | erot = 0.112071209034307 | epot = -14.6322366169354 | etot = -14.3469244175988
+243000 ekin = 0.177080468690669 | erot = 0.134721296839248 | epot = -14.6587261831321 | etot = -14.3469244176022
+244000 ekin = 0.179919083452153 | erot = 0.163876751133425 | epot = -14.6907202521924 | etot = -14.3469244176068
+245000 ekin = 0.181898714841336 | erot = 0.199326031896736 | epot = -14.7281491643521 | etot = -14.346924417614
+246000 ekin = 0.183194329509254 | erot = 0.240780388926437 | epot = -14.7708991360619 | etot = -14.3469244176262
+247000 ekin = 0.184001410224365 | erot = 0.287850567033778 | epot = -14.8187763949044 | etot = -14.3469244176462
+248000 ekin = 0.184520948096977 | erot = 0.340018324030486 | epot = -14.8714636898044 | etot = -14.3469244176769
+249000 ekin = 0.184943736384493 | erot = 0.396582426477664 | epot = -14.9284505805875 | etot = -14.3469244177253
+250000 ekin = 0.185436051399922 | erot = 0.456587972943935 | epot = -14.9889484421305 | etot = -14.3469244177866
+251000 ekin = 0.186128718559254 | erot = 0.518942837444606 | epot = -15.0519959738664 | etot = -14.3469244178626
+252000 ekin = 0.187111313504227 | erot = 0.582379742825789 | epot = -15.1164154742811 | etot = -14.3469244179511
+253000 ekin = 0.188432607442494 | erot = 0.645484497015465 | epot = -15.180841522506 | etot = -14.3469244180481
+254000 ekin = 0.190107362724061 | erot = 0.706753142511838 | epot = -15.2437849233835 | etot = -14.3469244181476
+255000 ekin = 0.192128534988319 | erot = 0.764670265465032 | epot = -15.3037232186961 | etot = -14.3469244182427
+256000 ekin = 0.194482962722199 | erot = 0.817802046875744 | epot = -15.3592094279238 | etot = -14.3469244183259
+257000 ekin = 0.197167948986511 | erot = 0.864894534884429 | epot = -15.4089869022611 | etot = -14.3469244183902
+258000 ekin = 0.20020591911819 | erot = 0.90496586255722 | epot = -15.4520962001054 | etot = -14.34692441843
+259000 ekin = 0.203654623489064 | erot = 0.937381181885439 | epot = -15.4879602238163 | etot = -14.3469244184418
+260000 ekin = 0.207611075664538 | erot = 0.961900990219801 | epot = -15.5164364843091 | etot = -14.3469244184248
+261000 ekin = 0.212208404840548 | erot = 0.978696925536178 | epot = -15.5378297487574 | etot = -14.3469244183806
+262000 ekin = 0.21760584360297 | erot = 0.988333316784847 | epot = -15.5528635787016 | etot = -14.3469244183138
+263000 ekin = 0.223972971885814 | erot = 0.99171698476864 | epot = -15.5626143748846 | etot = -14.3469244182301
+264000 ekin = 0.231469965463049 | erot = 0.990021276494211 | epot = -15.5684156600944 | etot = -14.3469244181372
+265000 ekin = 0.240225907837771 | erot = 0.98459261120138 | epot = -15.5717429370816 | etot = -14.3469244180425
+266000 ekin = 0.250317249193482 | erot = 0.97684876448476 | epot = -15.5740904316322 | etot = -14.346924417954
+267000 ekin = 0.26174831349422 | erot = 0.968177847599703 | epot = -15.5768505789727 | etot = -14.3469244178787
+268000 ekin = 0.274435457071935 | erot = 0.959845769713 | epot = -15.5812056446071 | etot = -14.3469244178222
+269000 ekin = 0.288196148482122 | erot = 0.952918289543608 | epot = -15.5880388558143 | etot = -14.3469244177886
+270000 ekin = 0.302743921483407 | erot = 0.948201926297967 | epot = -15.5978702655611 | etot = -14.3469244177797
+271000 ekin = 0.317689870281841 | erot = 0.946206267742941 | epot = -15.6108205558213 | etot = -14.3469244177965
+272000 ekin = 0.332551100187125 | erot = 0.947128722304324 | epot = -15.626604240329 | etot = -14.3469244178375
+273000 ekin = 0.346766288973147 | erot = 0.95086153256211 | epot = -15.6445522394349 | etot = -14.3469244178997
+274000 ekin = 0.359718215704998 | erot = 0.957019832403433 | epot = -15.6636624660871 | etot = -14.3469244179786
+275000 ekin = 0.370762736490907 | erot = 0.964988576281694 | epot = -15.6826757308407 | etot = -14.3469244180681
+276000 ekin = 0.37926320512074 | erot = 0.97398518387355 | epot = -15.7001728071555 | etot = -14.3469244181612
+277000 ekin = 0.384628750771527 | erot = 0.983133661066937 | epot = -15.7146868300887 | etot = -14.3469244182502
+278000 ekin = 0.38635417186547 | erot = 0.991544799572961 | epot = -15.7248233897659 | etot = -14.3469244183275
+279000 ekin = 0.384058566212908 | erot = 0.998395955144276 | epot = -15.7293789397435 | etot = -14.3469244183863
+280000 ekin = 0.377519316869609 | erot = 1.00300310087249 | epot = -15.7274468361635 | etot = -14.3469244184214
+281000 ekin = 0.366697841425268 | erot = 1.00487766031658 | epot = -15.7184999201713 | etot = -14.3469244184294
+282000 ekin = 0.351753734792839 | erot = 1.00376134866653 | epot = -15.7024395018691 | etot = -14.3469244184098
+283000 ekin = 0.333044686776257 | erot = 0.99963407444086 | epot = -15.6796031795817 | etot = -14.3469244183646
+284000 ekin = 0.311110835086077 | erot = 0.992692842984293 | epot = -15.6507280963692 | etot = -14.3469244182989
+285000 ekin = 0.286643897692505 | erot = 0.983303241526449 | epot = -15.6168715574387 | etot = -14.3469244182198
+286000 ekin = 0.260443272812568 | erot = 0.97192890985074 | epot = -15.5792966007993 | etot = -14.346924418136
+287000 ekin = 0.23336298525332 | erot = 0.959047720366144 | epot = -15.5393351236761 | etot = -14.3469244180566
+288000 ekin = 0.206254582950102 | erot = 0.945065571523573 | epot = -15.4982445724638 | etot = -14.3469244179901
+289000 ekin = 0.179911621836816 | erot = 0.930239332276474 | epot = -15.4570753720567 | etot = -14.3469244179434
+290000 ekin = 0.155021138357371 | erot = 0.914619479273782 | epot = -15.4165650355517 | etot = -14.3469244179206
+291000 ekin = 0.13212656975002 | erot = 0.898020566330075 | epot = -15.3770715540031 | etot = -14.346924417923
+292000 ekin = 0.111605135616488 | erot = 0.88002428024485 | epot = -15.3385538338102 | etot = -14.3469244179488
+293000 ekin = 0.0936609897889518 | erot = 0.860015951964676 | epot = -15.3006013597468 | etot = -14.3469244179932
+294000 ekin = 0.0783337310869953 | erot = 0.837251449725126 | epot = -15.2625095988611 | etot = -14.3469244180489
+295000 ekin = 0.0655203175697196 | erot = 0.810947750474727 | epot = -15.2233924861518 | etot = -14.3469244181074
+296000 ekin = 0.0550071927567516 | erot = 0.780387490852652 | epot = -15.1823191017687 | etot = -14.3469244181593
+297000 ekin = 0.0465085863256522 | erot = 0.745025755755693 | epot = -15.1384587602774 | etot = -14.3469244181961
+298000 ekin = 0.0397065475322429 | erot = 0.704586582032491 | epot = -15.0912175477753 | etot = -14.3469244182106
+299000 ekin = 0.034288337011413 | erot = 0.659137382268298 | epot = -15.0403501374778 | etot = -14.3469244181981
+300000 ekin = 0.0299773434579709 | erot = 0.609131804318196 | epot = -14.9860335659332 | etot = -14.346924418157
+301000 ekin = 0.0265546618546025 | erot = 0.55541524437953 | epot = -14.928894324323 | etot = -14.3469244180889
+302000 ekin = 0.023869763632385 | erot = 0.499191833430968 | epot = -14.8699860150614 | etot = -14.3469244179981
+303000 ekin = 0.0218401387575624 | erot = 0.441956495039922 | epot = -14.8107210516887 | etot = -14.3469244178913
+304000 ekin = 0.0204411881869498 | erot = 0.385399830358904 | epot = -14.7527654363226 | etot = -14.3469244177767
+305000 ekin = 0.0196887874454706 | erot = 0.331296454871544 | epot = -14.6979096599803 | etot = -14.3469244176633
+306000 ekin = 0.0196176721984303 | erot = 0.281388618741124 | epot = -14.6479307084988 | etot = -14.3469244175592
+307000 ekin = 0.0202590424115694 | erot = 0.237276486942716 | epot = -14.6044599468261 | etot = -14.3469244174718
+308000 ekin = 0.0216205647183559 | erot = 0.200324662955642 | epot = -14.5688696450804 | etot = -14.3469244174064
+309000 ekin = 0.0236713711262483 | erot = 0.171591928032348 | epot = -14.5421877165247 | etot = -14.3469244173661
+310000 ekin = 0.0263338442236604 | erot = 0.151788273306949 | epot = -14.5250465348824 | etot = -14.3469244173518
+311000 ekin = 0.0294830814031483 | erot = 0.141260535979211 | epot = -14.5176680347444 | etot = -14.3469244173621
+312000 ekin = 0.0329540477478368 | erot = 0.140005529331321 | epot = -14.5198839944732 | etot = -14.3469244173941
+313000 ekin = 0.0365556188047978 | erot = 0.147707511589712 | epot = -14.531187547837 | etot = -14.3469244174424
+314000 ekin = 0.0400900027502081 | erot = 0.163795096427654 | epot = -14.5508095166796 | etot = -14.3469244175017
+315000 ekin = 0.0433754230726321 | erot = 0.187511194418561 | epot = -14.5778110350569 | etot = -14.3469244175657
+316000 ekin = 0.0462694556157804 | erot = 0.217988313738444 | epot = -14.6111821869826 | etot = -14.3469244176284
+317000 ekin = 0.0486900971827107 | erot = 0.254320714495945 | epot = -14.6499352293636 | etot = -14.3469244176849
+318000 ekin = 0.050631582587302 | erot = 0.295624815277036 | epot = -14.6931808155966 | etot = -14.3469244177323
+319000 ekin = 0.0521722660276246 | erot = 0.341080249255866 | epot = -14.7401769330529 | etot = -14.3469244177694
+320000 ekin = 0.0534726197762984 | erot = 0.389946308583595 | epot = -14.7903433461577 | etot = -14.3469244177978
+321000 ekin = 0.0547625804711447 | erot = 0.441552166216428 | epot = -14.8432391645085 | etot = -14.3469244178209
+322000 ekin = 0.0563189747624478 | erot = 0.495263787065954 | epot = -14.8985071796723 | etot = -14.3469244178439
+323000 ekin = 0.0584353443445563 | erot = 0.550435002214061 | epot = -14.9557947644308 | etot = -14.3469244178722
+324000 ekin = 0.0613878562186522 | erot = 0.606353770744877 | epot = -15.0146660448744 | etot = -14.3469244179109
+325000 ekin = 0.0654018366793078 | erot = 0.662196244891649 | epot = -15.0745224995344 | etot = -14.3469244179634
+326000 ekin = 0.0706236246867598 | erot = 0.717000376070744 | epot = -15.1345484187886 | etot = -14.3469244180311
+327000 ekin = 0.0771018688795861 | erot = 0.769667577251641 | epot = -15.193693864243 | etot = -14.3469244181118
+328000 ekin = 0.0847811820469788 | erot = 0.818996099972862 | epot = -15.250701700221 | etot = -14.3469244182011
+329000 ekin = 0.0935093698525997 | erot = 0.863744315975213 | epot = -15.3041781041199 | etot = -14.3469244182921
+330000 ekin = 0.103057452144129 | erot = 0.902717021995985 | epot = -15.3526988925167 | etot = -14.3469244183766
+331000 ekin = 0.11314964299315 | erot = 0.93486398659417 | epot = -15.3949380480332 | etot = -14.3469244184458
+332000 ekin = 0.123498704771781 | erot = 0.959377731348175 | epot = -15.4298008546122 | etot = -14.3469244184923
+333000 ekin = 0.133841074446555 | erot = 0.975777268195588 | epot = -15.4565427611524 | etot = -14.3469244185102
+334000 ekin = 0.143966237164555 | erot = 0.983966277437974 | epot = -15.4748569330995 | etot = -14.3469244184969
+335000 ekin = 0.153736079723465 | erot = 0.984257797098075 | epot = -15.4849182952743 | etot = -14.3469244184528
+336000 ekin = 0.163092095748981 | erot = 0.97736231397498 | epot = -15.4873788281053 | etot = -14.3469244183813
+337000 ekin = 0.172050730574246 | erot = 0.964341267801465 | epot = -15.4833164166643 | etot = -14.3469244182886
+338000 ekin = 0.180689178677225 | erot = 0.946532357168395 | epot = -15.4741459540275 | etot = -14.3469244181819
+339000 ekin = 0.189125114071502 | erot = 0.925455844348281 | epot = -15.4615053764891 | etot = -14.3469244180693
+340000 ekin = 0.197494025581491 | erot = 0.902711954393787 | epot = -15.4471303979341 | etot = -14.3469244179588
+341000 ekin = 0.205927245061302 | erot = 0.87987865404204 | epot = -15.4327303169612 | etot = -14.3469244178578
+342000 ekin = 0.214532768623321 | erot = 0.858417172413707 | epot = -15.4198743588093 | etot = -14.3469244177722
+343000 ekin = 0.223379950931697 | erot = 0.839590313994835 | epot = -15.4098946826335 | etot = -14.346924417707
+344000 ekin = 0.23248835923911 | erot = 0.824396531026485 | epot = -15.403809307931 | etot = -14.3469244176654
+345000 ekin = 0.241820616830023 | erot = 0.813521234691824 | epot = -15.4022662691715 | etot = -14.3469244176497
+346000 ekin = 0.251278929311633 | erot = 0.807306026248454 | epot = -15.4055093732206 | etot = -14.3469244176605
+347000 ekin = 0.260705079402154 | erot = 0.805736294384445 | epot = -15.4133657914839 | etot = -14.3469244176973
+348000 ekin = 0.269883874170432 | erot = 0.808447693830832 | epot = -15.4252559857594 | etot = -14.3469244177582
+349000 ekin = 0.278550214434226 | erot = 0.81475208599337 | epot = -15.440226718267 | etot = -14.3469244178394
+350000 ekin = 0.286400034790116 | erot = 0.823683304685144 | epot = -15.4570077574114 | etot = -14.3469244179362
+351000 ekin = 0.293105276021344 | erot = 0.834062411667325 | epot = -15.4740921057308 | etot = -14.3469244180421
+352000 ekin = 0.298332782838542 | erot = 0.844580852851791 | epot = -15.4898380538401 | etot = -14.3469244181497
+353000 ekin = 0.301766594600107 | erot = 0.853898182503822 | epot = -15.5025891953544 | etot = -14.3469244182505
+354000 ekin = 0.303132575206083 | erot = 0.860748988125594 | epot = -15.5108059816677 | etot = -14.346924418336
+355000 ekin = 0.302223791251224 | erot = 0.864051620756916 | epot = -15.5131998304063 | etot = -14.3469244183981
+356000 ekin = 0.298924577532185 | erot = 0.863009661460829 | epot = -15.508858657423 | etot = -14.34692441843
+357000 ekin = 0.293230897781503 | erot = 0.857196079394123 | epot = -15.4973513956027 | etot = -14.346924418427
+358000 ekin = 0.28526447372934 | erot = 0.846610058717845 | epot = -15.4787989508345 | etot = -14.3469244183873
+359000 ekin = 0.27527826786479 | erot = 0.831697708524313 | epot = -15.4539003947013 | etot = -14.3469244183122
+360000 ekin = 0.263651315309184 | erot = 0.813330423594609 | epot = -15.4239061571106 | etot = -14.3469244182068
+361000 ekin = 0.250871653671301 | erot = 0.792738476518685 | epot = -15.3905345482698 | etot = -14.3469244180798
+362000 ekin = 0.237507212705684 | erot = 0.771402232606153 | epot = -15.3558338632545 | etot = -14.3469244179427
+363000 ekin = 0.224165947105203 | erot = 0.750908700866869 | epot = -15.321999065781 | etot = -14.3469244178089
+364000 ekin = 0.211448076428991 | erot = 0.732786277239259 | epot = -15.2911587713609 | etot = -14.3469244176927
+365000 ekin = 0.199894785520363 | erot = 0.718334691956617 | epot = -15.2651538950841 | etot = -14.3469244176071
+366000 ekin = 0.189938825771412 | erot = 0.708469552824276 | epot = -15.2453327961585 | etot = -14.3469244175628
+367000 ekin = 0.181862850245639 | erot = 0.703600874844005 | epot = -15.2323881426558 | etot = -14.3469244175661
+368000 ekin = 0.175770835139603 | erot = 0.703562330942303 | epot = -15.2262575837006 | etot = -14.3469244176187
+369000 ekin = 0.171576592058503 | erot = 0.707602800464181 | epot = -15.2261038102392 | etot = -14.3469244177165
+370000 ekin = 0.169011365067933 | erot = 0.714444714607175 | epot = -15.2303804975255 | etot = -14.3469244178504
+371000 ekin = 0.167650183031173 | erot = 0.722405626183713 | epot = -15.2369802272215 | etot = -14.3469244180066
+372000 ekin = 0.166954390494528 | erot = 0.729571468284873 | epot = -15.2434502769482 | etot = -14.3469244181688
+373000 ekin = 0.166325928419183 | erot = 0.734003200817207 | epot = -15.2472535475556 | etot = -14.3469244183192
+374000 ekin = 0.165167664846191 | erot = 0.733953881633561 | epot = -15.246045964921 | etot = -14.3469244184413
+375000 ekin = 0.16294344585517 | erot = 0.728071263127516 | epot = -15.2379391275034 | etot = -14.3469244185207
+376000 ekin = 0.159231548177311 | erot = 0.7155621113387 | epot = -15.2217180780641 | etot = -14.3469244185481
+377000 ekin = 0.153765866583104 | erot = 0.696298552412571 | epot = -15.1969888375152 | etot = -14.3469244185195
+378000 ekin = 0.146460468364677 | erot = 0.670853493767131 | epot = -15.1642383805687 | etot = -14.3469244184369
+379000 ekin = 0.137415046037168 | erot = 0.640460760487091 | epot = -15.1248002248322 | etot = -14.346924418308
+380000 ekin = 0.126901116606019 | erot = 0.606904843897633 | epot = -15.0807303786491 | etot = -14.3469244181454
+381000 ekin = 0.115331214084607 | erot = 0.572353641836863 | epot = -15.0346092738865 | etot = -14.346924417965
+382000 ekin = 0.103215378651181 | erot = 0.539153911817197 | epot = -14.9892937082524 | etot = -14.346924417784
+383000 ekin = 0.0911105856804083 | erot = 0.509612434987902 | epot = -14.947647438287 | etot = -14.3469244176187
+384000 ekin = 0.0795691746256348 | erot = 0.485785866224617 | epot = -14.9122794583341 | etot = -14.3469244174839
+385000 ekin = 0.0690918445539736 | erot = 0.469299382788072 | epot = -14.8853156447325 | etot = -14.3469244173904
+386000 ekin = 0.0600895827762091 | erot = 0.461209475327854 | epot = -14.8682234754499 | etot = -14.3469244173458
+387000 ekin = 0.052857299124927 | erot = 0.461920644402694 | epot = -14.8617023608795 | etot = -14.3469244173519
+388000 ekin = 0.0475602875861822 | erot = 0.471160339154544 | epot = -14.8656450441477 | etot = -14.346924417407
+389000 ekin = 0.0442332142950194 | erot = 0.488011846671882 | epot = -14.8791694784725 | etot = -14.3469244175056
+390000 ekin = 0.042790315235724 | erot = 0.511001238207143 | epot = -14.9007159710805 | etot = -14.3469244176377
+391000 ekin = 0.0430449170533253 | erot = 0.538231705197853 | epot = -14.9282010400421 | etot = -14.3469244177909
+392000 ekin = 0.0447361625959641 | erot = 0.567556145333835 | epot = -14.9592167258807 | etot = -14.3469244179509
+393000 ekin = 0.0475607096265755 | erot = 0.596776041974035 | epot = -14.9912611697026 | etot = -14.346924418102
+394000 ekin = 0.0512069287209723 | erot = 0.623851099250971 | epot = -15.0219824462014 | etot = -14.3469244182294
+395000 ekin = 0.0553886021357861 | erot = 0.647099946280826 | epot = -15.0494129667368 | etot = -14.3469244183202
+396000 ekin = 0.0598743868280987 | erot = 0.665368586112234 | epot = -15.072167391306 | etot = -14.3469244183657
+397000 ekin = 0.0645086995020601 | erot = 0.678142019039032 | epot = -15.0895751369038 | etot = -14.3469244183627
+398000 ekin = 0.0692197654013267 | erot = 0.685577719912501 | epot = -15.101721903629 | etot = -14.3469244183151
+399000 ekin = 0.0740118807164253 | erot = 0.688448732590671 | epot = -15.1093850315408 | etot = -14.3469244182337
+400000 ekin = 0.0789416613676802 | erot = 0.687998613170675 | epot = -15.1138646926728 | etot = -14.3469244181345
+401000 ekin = 0.0840817686143515 | erot = 0.685727586566732 | epot = -15.1167337732173 | etot = -14.3469244180362
+402000 ekin = 0.0894792621831223 | erot = 0.683144574428374 | epot = -15.1195482545684 | etot = -14.3469244179569
+403000 ekin = 0.0951179748991608 | erot = 0.681528389127871 | epot = -15.1235707819372 | etot = -14.3469244179102
+404000 ekin = 0.100894050572014 | erot = 0.681740145403042 | epot = -15.1295586138781 | etot = -14.3469244179031
+405000 ekin = 0.106610814461304 | erot = 0.684117651409612 | epot = -15.137652883806 | etot = -14.3469244179351
+406000 ekin = 0.111994303355843 | erot = 0.688464349249604 | epot = -15.1473830706044 | etot = -14.346924417999
+407000 ekin = 0.116725689202458 | erot = 0.694125592506396 | epot = -15.1577756997914 | etot = -14.3469244180825
+408000 ekin = 0.120483171674102 | erot = 0.700129127362735 | epot = -15.1675367172086 | etot = -14.3469244181718
+409000 ekin = 0.122984721160464 | erot = 0.705358232965777 | epot = -15.1752673723796 | etot = -14.3469244182533
+410000 ekin = 0.124024338251219 | erot = 0.708725908136564 | epot = -15.179674664704 | etot = -14.3469244183162
+411000 ekin = 0.123497397483706 | erot = 0.709325001052227 | epot = -15.179746816889 | etot = -14.3469244183531
+412000 ekin = 0.121413915053698 | erot = 0.706539027510725 | epot = -15.1748773609243 | etot = -14.3469244183598
+413000 ekin = 0.117901127418687 | erot = 0.700108267268963 | epot = -15.1649338130234 | etot = -14.3469244183357
+414000 ekin = 0.113197990510685 | erot = 0.690153157435166 | epot = -15.1502755662283 | etot = -14.3469244182824
+415000 ekin = 0.10764407864456 | erot = 0.677161003059007 | epot = -15.1317294999074 | etot = -14.3469244182038
+416000 ekin = 0.101664294710666 | erot = 0.661942905150238 | epot = -15.1105316179661 | etot = -14.3469244181052
+417000 ekin = 0.0957494455044904 | erot = 0.645566772726003 | epot = -15.0882406362239 | etot = -14.3469244179934
+418000 ekin = 0.0904317410579033 | erot = 0.629270869534629 | epot = -15.0666270284691 | etot = -14.3469244178765
+419000 ekin = 0.0862541135317574 | erot = 0.614361830360519 | epot = -15.0475403616561 | etot = -14.3469244177638
+420000 ekin = 0.0837330741882067 | erot = 0.602102073181231 | epot = -15.0327595650347 | etot = -14.3469244176653
+421000 ekin = 0.0833164364516792 | erot = 0.593593807138907 | epot = -15.0238346611812 | etot = -14.3469244175906
+422000 ekin = 0.0853391470293168 | erot = 0.589669502598834 | epot = -15.0219330671763 | etot = -14.3469244175482
+423000 ekin = 0.0899820898393044 | erot = 0.590800606781961 | epot = -15.0277071141655 | etot = -14.3469244175443
+424000 ekin = 0.097239552994337 | erot = 0.597036529977237 | epot = -15.0412005005532 | etot = -14.3469244175816
+425000 ekin = 0.106900814917542 | erot = 0.607984093886725 | epot = -15.061809326463 | etot = -14.3469244176588
+426000 ekin = 0.118550040286556 | erot = 0.622833901305225 | epot = -15.0883083593617 | etot = -14.3469244177699
+427000 ekin = 0.131586638091439 | erot = 0.640435030570175 | epot = -15.1189460865668 | etot = -14.3469244179052
+428000 ekin = 0.145265790433332 | erot = 0.659413796732492 | epot = -15.1516040052171 | etot = -14.3469244180512
+429000 ekin = 0.158756374945025 | erot = 0.678326722762112 | epot = -15.1840075158997 | etot = -14.3469244181926
+430000 ekin = 0.17121127052917 | erot = 0.695832893668659 | epot = -15.2139685825112 | etot = -14.3469244183134
+431000 ekin = 0.181843275381273 | erot = 0.710867042724929 | epot = -15.2396347365052 | etot = -14.346924418399
+432000 ekin = 0.189998750741384 | erot = 0.722792586921202 | epot = -15.2597157561008 | etot = -14.3469244184382
+433000 ekin = 0.195220784267367 | erot = 0.73151394884948 | epot = -15.2736591515411 | etot = -14.3469244184242
+434000 ekin = 0.197294266589164 | erot = 0.737530309015643 | epot = -15.2817489939615 | etot = -14.3469244183567
+435000 ekin = 0.196266847357984 | erot = 0.741918505878859 | epot = -15.2851097714784 | etot = -14.3469244182416
+436000 ekin = 0.192442210027203 | erot = 0.746240673061063 | epot = -15.2856073011798 | etot = -14.3469244180915
+437000 ekin = 0.186345241730689 | erot = 0.752381342914108 | epot = -15.2856510025686 | etot = -14.3469244179238
+438000 ekin = 0.178662092724783 | erot = 0.76232778294509 | epot = -15.2879142934296 | etot = -14.3469244177598
+439000 ekin = 0.170161359560144 | erot = 0.777914949541032 | epot = -15.2950007267229 | etot = -14.3469244176217
+440000 ekin = 0.161605248608244 | erot = 0.800561746505138 | epot = -15.3090914126444 | etot = -14.346924417531
+441000 ekin = 0.153661240495319 | erot = 0.831027936039526 | epot = -15.3316135940396 | etot = -14.3469244175048
+442000 ekin = 0.146825265044923 | erot = 0.869221151182324 | epot = -15.3629708337816 | etot = -14.3469244175544
+443000 ekin = 0.141366602711175 | erot = 0.914081142725767 | epot = -15.4023721631197 | etot = -14.3469244176828
+444000 ekin = 0.1373026289643 | erot = 0.963563533987336 | epot = -15.4477905808354 | etot = -14.3469244178837
+445000 ekin = 0.13440818132251 | erot = 1.01473749785443 | epot = -15.496070097318 | etot = -14.346924418141
+446000 ekin = 0.132259966665781 | erot = 1.06400043875977 | epot = -15.5431848238555 | etot = -14.3469244184299
+447000 ekin = 0.130311464655669 | erot = 1.10739806753194 | epot = -15.5846339509065 | etot = -14.3469244187189
+448000 ekin = 0.127988897268768 | erot = 1.14102151551676 | epot = -15.6159348317592 | etot = -14.3469244189737
+449000 ekin = 0.124794899235744 | erot = 1.16143714530894 | epot = -15.6331564637066 | etot = -14.3469244191619
+450000 ekin = 0.120404446604496 | erot = 1.16609338154738 | epot = -15.6334222474094 | etot = -14.3469244192575
+451000 ekin = 0.114738061466225 | erot = 1.1536461097932 | epot = -15.6153085905048 | etot = -14.3469244192454
+452000 ekin = 0.108000492820101 | erot = 1.12415236035165 | epot = -15.5790772722951 | etot = -14.3469244191234
+453000 ekin = 0.100678493564458 | erot = 1.07910067864355 | epot = -15.5267035911112 | etot = -14.3469244189032
+454000 ekin = 0.0934978660269339 | erot = 1.0212721648637 | epot = -15.4616944494989 | etot = -14.3469244186082
+455000 ekin = 0.0873461925449736 | erot = 0.954452743502956 | epot = -15.3887233543181 | etot = -14.3469244182702
+456000 ekin = 0.0831722768571668 | erot = 0.883038567651769 | epot = -15.3131352624337 | etot = -14.3469244179247
+457000 ekin = 0.0818755146336131 | erot = 0.811588179202978 | epot = -15.2403881114438 | etot = -14.3469244176072
+458000 ekin = 0.0841981707993256 | erot = 0.744375974481103 | epot = -15.175498562629 | etot = -14.3469244173486
+459000 ekin = 0.090631532749405 | erot = 0.684993773876109 | epot = -15.1225497237991 | etot = -14.3469244171736
+460000 ekin = 0.101344146879298 | erot = 0.636035004306375 | epot = -15.0843035682838 | etot = -14.3469244170981
+461000 ekin = 0.116137775436556 | erot = 0.598883515123128 | epot = -15.0619457076888 | etot = -14.3469244171291
+462000 ekin = 0.134434869360828 | erot = 0.573619289007548 | epot = -15.054978575632 | etot = -14.3469244172636
+463000 ekin = 0.155300219314503 | erot = 0.55904695084087 | epot = -15.0612715876443 | etot = -14.3469244174889
+464000 ekin = 0.177498486934309 | erot = 0.552848500545087 | epot = -15.0772714052616 | etot = -14.3469244177822
+465000 ekin = 0.199587692529605 | erot = 0.5518562172112 | epot = -15.0983683278526 | etot = -14.3469244181118
+466000 ekin = 0.220045629618247 | erot = 0.552432282962816 | epot = -15.1194023310204 | etot = -14.3469244184393
+467000 ekin = 0.237421202164867 | erot = 0.550926938616049 | epot = -15.1352725595038 | etot = -14.3469244187229
+468000 ekin = 0.250496263615448 | erot = 0.544168326958647 | epot = -15.1415890094974 | etot = -14.3469244189233
+469000 ekin = 0.258437141021409 | erot = 0.529919394217492 | epot = -15.1352809542489 | etot = -14.34692441901
+470000 ekin = 0.260910997543173 | erot = 0.507227576529755 | epot = -15.1150629930405 | etot = -14.3469244189675
+471000 ekin = 0.258143065307444 | erot = 0.47659867650215 | epot = -15.0816661606092 | etot = -14.3469244187996
+472000 ekin = 0.250898178414818 | erot = 0.439950839573443 | epot = -15.0377734365178 | etot = -14.3469244185295
+473000 ekin = 0.24038348560669 | erot = 0.400344765876998 | epot = -14.9876526696806 | etot = -14.3469244181969
+474000 ekin = 0.228085697452708 | erot = 0.361532214768956 | epot = -14.9365423300719 | etot = -14.3469244178502
+475000 ekin = 0.215570863264802 | erot = 0.327402773163044 | epot = -14.889898053966 | etot = -14.3469244175381
+476000 ekin = 0.204282648545783 | erot = 0.301427047947868 | epot = -14.8526341137949 | etot = -14.3469244173013
+477000 ekin = 0.195373760469164 | erot = 0.286188346070268 | epot = -14.8284865237057 | etot = -14.3469244171663
+478000 ekin = 0.189595360004812 | erot = 0.283068851186064 | epot = -14.8195886283343 | etot = -14.3469244171434
+479000 ekin = 0.18725482249713 | erot = 0.292120836573303 | epot = -14.8263000762977 | etot = -14.3469244172273
+480000 ekin = 0.188237989220121 | erot = 0.312119961780193 | epot = -14.8472823684 | etot = -14.3469244173996
+481000 ekin = 0.192081906764286 | erot = 0.340773547972343 | epot = -14.8797798723699 | etot = -14.3469244176333
+482000 ekin = 0.198079382550076 | erot = 0.375043377403383 | epot = -14.9200471778495 | etot = -14.346924417896
+483000 ekin = 0.205396622241477 | erot = 0.411537110955353 | epot = -14.9638581513515 | etot = -14.3469244181546
+484000 ekin = 0.213187790728222 | erot = 0.446920932807134 | epot = -15.007033141914 | etot = -14.3469244183787
+485000 ekin = 0.220693806589488 | erot = 0.478306433262109 | epot = -15.0459246583951 | etot = -14.3469244185435
+486000 ekin = 0.227316225224252 | erot = 0.503567671702777 | epot = -15.0778083155603 | etot = -14.3469244186333
+487000 ekin = 0.23266070204563 | erot = 0.521551935824515 | epot = -15.1011370565126 | etot = -14.3469244186425
+488000 ekin = 0.236548503151435 | erot = 0.532161279874946 | epot = -15.1156342016025 | etot = -14.3469244185761
+489000 ekin = 0.238998762651694 | erot = 0.536300398513158 | epot = -15.1222235796127 | etot = -14.3469244184479
+490000 ekin = 0.240188080905203 | erot = 0.535706176034195 | epot = -15.1228186752174 | etot = -14.346924418278
+491000 ekin = 0.24039676486824 | erot = 0.532690680457217 | epot = -15.1200118634147 | etot = -14.3469244180892
+492000 ekin = 0.239951856960087 | erot = 0.529838724184065 | epot = -15.1167149990486 | etot = -14.3469244179044
+493000 ekin = 0.239175917303707 | erot = 0.529702008440577 | epot = -15.1158023434875 | etot = -14.3469244177432
+494000 ekin = 0.238347726862178 | erot = 0.534525476042812 | epot = -15.1197976205254 | etot = -14.3469244176204
+495000 ekin = 0.237677483584651 | erot = 0.54603069203241 | epot = -15.1306325931626 | etot = -14.3469244175455
+496000 ekin = 0.237295619367019 | erot = 0.565269180486415 | epot = -15.1494892173762 | etot = -14.3469244175227
+497000 ekin = 0.237251894067376 | erot = 0.592548383913527 | epot = -15.1767246955326 | etot = -14.3469244175517
+498000 ekin = 0.237520434080367 | erot = 0.627425824100978 | epot = -15.2118706758097 | etot = -14.3469244176283
+499000 ekin = 0.238006973947646 | erot = 0.668763432282931 | epot = -15.2536948239761 | etot = -14.3469244177455
+500000 ekin = 0.238556391935355 | erot = 0.714833185548484 | epot = -15.3003139953776 | etot = -14.3469244178938
+501000 ekin = 0.238960999935829 | erot = 0.763465827221375 | epot = -15.3493512452183 | etot = -14.3469244180611
+502000 ekin = 0.23897205684972 | erot = 0.812235066014755 | epot = -15.398131541098 | etot = -14.3469244182335
+503000 ekin = 0.238317793924439 | erot = 0.858668972361329 | epot = -15.4439111846811 | etot = -14.3469244183953
+504000 ekin = 0.236730393275881 | erot = 0.900477639827466 | epot = -15.4841324516331 | etot = -14.3469244185297
+505000 ekin = 0.233981919601134 | erot = 0.935781715532748 | epot = -15.5166880537548 | etot = -14.3469244186209
+506000 ekin = 0.229925810338217 | erot = 0.963321185140193 | epot = -15.5401714141338 | etot = -14.3469244186554
+507000 ekin = 0.22453720364512 | erot = 0.982619578769731 | epot = -15.5540812010399 | etot = -14.346924418625
+508000 ekin = 0.217943210959265 | erot = 0.994077531958826 | epot = -15.5589451614465 | etot = -14.3469244185284
+509000 ekin = 0.210434042691162 | erot = 0.998973006986449 | epot = -15.5563314680506 | etot = -14.346924418373
+510000 ekin = 0.202448012680541 | erot = 0.999354138114244 | epot = -15.5487265689696 | etot = -14.3469244181749
+511000 ekin = 0.194527671481399 | erot = 0.997824031745668 | epot = -15.5392761211851 | etot = -14.346924417958
+512000 ekin = 0.187249940977627 | erot = 0.99723309391903 | epot = -15.531407452648 | etot = -14.3469244177513
+513000 ekin = 0.181139044798932 | erot = 1.00031079785756 | epot = -15.5283742602418 | etot = -14.3469244175853
+514000 ekin = 0.176575927371998 | erot = 1.00928206444859 | epot = -15.5327824093077 | etot = -14.3469244174871
+515000 ekin = 0.173720427142494 | erot = 1.025520673386 | epot = -15.5461655180054 | etot = -14.3469244174769
+516000 ekin = 0.172461776184153 | erot = 1.04929132160243 | epot = -15.5686775153501 | etot = -14.3469244175636
+517000 ekin = 0.172408822945268 | erot = 1.07962251654306 | epot = -15.5989557572315 | etot = -14.3469244177431
+518000 ekin = 0.172924441770914 | erot = 1.11433555496163 | epot = -15.6341844147315 | etot = -14.3469244179989
+519000 ekin = 0.173200465506504 | erot = 1.15023303425644 | epot = -15.6703579180662 | etot = -14.3469244183032
+520000 ekin = 0.172362101956938 | erot = 1.18342723817044 | epot = -15.7027137587483 | etot = -14.3469244186209
+521000 ekin = 0.169585859111186 | erot = 1.20976804455673 | epot = -15.7262783225823 | etot = -14.3469244189143
+522000 ekin = 0.164213410210927 | erot = 1.22531494113121 | epot = -15.7364527704905 | etot = -14.3469244191484
+523000 ekin = 0.155845518681176 | erot = 1.22679069573586 | epot = -15.7295606337119 | etot = -14.3469244192949
+524000 ekin = 0.144404295718005 | erot = 1.21195660058855 | epot = -15.7032853156431 | etot = -14.3469244193365
+525000 ekin = 0.13015750490809 | erot = 1.1798611206205 | epot = -15.6569430447969 | etot = -14.3469244192683
+526000 ekin = 0.113704203523273 | erot = 1.13093365854773 | epot = -15.591562281169 | etot = -14.346924419098
+527000 ekin = 0.0959258075770746 | erot = 1.06691949595002 | epot = -15.509769722371 | etot = -14.3469244188439
+528000 ekin = 0.0779101061176303 | erot = 0.990675782338885 | epot = -15.4155103069884 | etot = -14.3469244185318
+529000 ekin = 0.0608575980105907 | erot = 0.90586658277889 | epot = -15.313648598981 | etot = -14.3469244181915
+530000 ekin = 0.0459798810442161 | erot = 0.816603930992715 | epot = -15.2095082298897 | etot = -14.3469244178528
+531000 ekin = 0.034399043405451 | erot = 0.727080882354187 | epot = -15.1084043433023 | etot = -14.3469244175427
+532000 ekin = 0.0270555645046564 | erot = 0.641233888619548 | epot = -15.0152138704081 | etot = -14.3469244172839
+533000 ekin = 0.0246305655485585 | erot = 0.56245930904997 | epot = -14.9340142916921 | etot = -14.3469244170936
+534000 ekin = 0.0274866683846941 | erot = 0.493396546806295 | epot = -14.8678076321738 | etot = -14.3469244169828
+535000 ekin = 0.035630384800661 | erot = 0.435781057440921 | epot = -14.818335859199 | etot = -14.3469244169575
+536000 ekin = 0.048697919112849 | erot = 0.390365585991105 | epot = -14.7859879221217 | etot = -14.3469244170177
+537000 ekin = 0.0659655037640847 | erot = 0.356907188882534 | epot = -14.769797109805 | etot = -14.3469244171584
+538000 ekin = 0.0863848091980724 | erot = 0.334219495562423 | epot = -14.7675287221289 | etot = -14.3469244173684
+539000 ekin = 0.108643386270189 | erot = 0.320292174190155 | epot = -14.7758599780915 | etot = -14.3469244176311
+540000 ekin = 0.131249213055142 | erot = 0.312480307447472 | epot = -14.7906539384266 | etot = -14.3469244179239
+541000 ekin = 0.152636875855089 | erot = 0.307763185870142 | epot = -14.8073244799442 | etot = -14.346924418219
+542000 ekin = 0.171290463512827 | erot = 0.303063622947866 | epot = -14.8212785049459 | etot = -14.3469244184852
+543000 ekin = 0.18587495679299 | erot = 0.295605761128434 | epot = -14.8284051366125 | etot = -14.3469244186911
+544000 ekin = 0.195364294844831 | erot = 0.283274234001021 | epot = -14.8255629476551 | etot = -14.3469244188092
+545000 ekin = 0.199151398530043 | erot = 0.26492523958766 | epot = -14.8110010569382 | etot = -14.3469244188205
+546000 ekin = 0.197124393913746 | erot = 0.240595887363486 | epot = -14.784644699996 | etot = -14.3469244187188
+547000 ekin = 0.189695007814226 | erot = 0.211565833718648 | epot = -14.7481852600454 | etot = -14.3469244185125
+548000 ekin = 0.177769888129237 | erot = 0.180245046595232 | epot = -14.7049393529495 | etot = -14.346924418225
+549000 ekin = 0.162663029177346 | erot = 0.149890061375961 | epot = -14.6594775084457 | etot = -14.3469244178924
+550000 ekin = 0.145956570101604 | erot = 0.124182157901679 | epot = -14.617063145561 | etot = -14.3469244175577
+551000 ekin = 0.129326514090885 | erot = 0.10672760088929 | epot = -14.5829785322453 | etot = -14.3469244172652
+552000 ekin = 0.114357477476557 | erot = 0.100556522954153 | epot = -14.5618384174834 | etot = -14.3469244170527
+553000 ekin = 0.102374280661522 | erot = 0.107699390860434 | epot = -14.5569980884682 | etot = -14.3469244169462
+554000 ekin = 0.0943162990982602 | erot = 0.128907295098124 | epot = -14.570148011152 | etot = -14.3469244169556
+555000 ekin = 0.0906725918957009 | erot = 0.163556779548981 | epot = -14.6011537885185 | etot = -14.3469244170738
+556000 ekin = 0.0914834923938639 | erot = 0.209746941884477 | epot = -14.6481548515584 | etot = -14.3469244172801
+557000 ekin = 0.0964009180954011 | erot = 0.264563511853997 | epot = -14.7078888474924 | etot = -14.346924417543
+558000 ekin = 0.104789034993972 | erot = 0.324458991106977 | epot = -14.7761724439284 | etot = -14.3469244178275
+559000 ekin = 0.115841939750726 | erot = 0.385684800894976 | epot = -14.8484511587455 | etot = -14.3469244180998
+560000 ekin = 0.128696380505018 | erot = 0.444711917008797 | epot = -14.9203327158458 | etot = -14.346924418332
+561000 ekin = 0.142523705871373 | erot = 0.498588016001774 | epot = -14.9880361403772 | etot = -14.3469244185041
+562000 ekin = 0.156593456214607 | erot = 0.545196775380466 | epot = -15.0487146502007 | etot = -14.3469244186056
+563000 ekin = 0.170308585591875 | erot = 0.583403578336633 | epot = -15.1006365825629 | etot = -14.3469244186344
+564000 ekin = 0.183217486230297 | erot = 0.613087835578146 | epot = -15.143229740404 | etot = -14.3469244185956
+565000 ekin = 0.195010240960691 | erot = 0.63507376266792 | epot = -15.1770084221288 | etot = -14.3469244185002
+566000 ekin = 0.205506233825547 | erot = 0.650978590093979 | epot = -15.2034092422821 | etot = -14.3469244183626
+567000 ekin = 0.214638276247895 | erot = 0.663000527027828 | epot = -15.2245632214753 | etot = -14.3469244181996
+568000 ekin = 0.222435784246753 | erot = 0.673669364071118 | epot = -15.2430295663465 | etot = -14.3469244180286
+569000 ekin = 0.229007234537222 | erot = 0.685581451186181 | epot = -15.2615131035907 | etot = -14.3469244178673
+570000 ekin = 0.234520832906775 | erot = 0.701138855602723 | epot = -15.2825841062412 | etot = -14.3469244177317
+571000 ekin = 0.239182304447015 | erot = 0.722310411503938 | epot = -15.3084171335867 | etot = -14.3469244176357
+572000 ekin = 0.243209725855573 | erot = 0.750430341163683 | epot = -15.3405644846097 | etot = -14.3469244175904
+573000 ekin = 0.246806781537658 | erot = 0.786048057778374 | epot = -15.3797792569189 | etot = -14.3469244176029
+574000 ekin = 0.250137089247404 | erot = 0.828840420051638 | epot = -15.4259019269745 | etot = -14.3469244176754
+575000 ekin = 0.253302857743785 | erot = 0.877594881040476 | epot = -15.4778221565897 | etot = -14.3469244178054
+576000 ekin = 0.256330977793004 | erot = 0.930268498673504 | epot = -15.5335238944512 | etot = -14.3469244179847
+577000 ekin = 0.259168857651281 | erot = 0.984123517467272 | epot = -15.5902167933182 | etot = -14.3469244181996
+578000 ekin = 0.2616911883346 | erot = 1.03593507470348 | epot = -15.6445506814704 | etot = -14.3469244184323
+579000 ekin = 0.263717651278253 | erot = 1.08226050988801 | epot = -15.6929025798276 | etot = -14.3469244186613
+580000 ekin = 0.265040534646519 | erot = 1.1197529715291 | epot = -15.731717925039 | etot = -14.3469244188634
+581000 ekin = 0.265460313114065 | erot = 1.14549506669343 | epot = -15.7578797988228 | etot = -14.3469244190153
+582000 ekin = 0.264826334386223 | erot = 1.157322090524 | epot = -15.7690728440069 | etot = -14.3469244190967
+583000 ekin = 0.263078657092596 | erot = 1.15410006606598 | epot = -15.7641031422509 | etot = -14.3469244190924
+584000 ekin = 0.260285706367225 | erot = 1.13592264363002 | epot = -15.7431327689924 | etot = -14.3469244189952
+585000 ekin = 0.256670916923634 | erot = 1.10419391679142 | epot = -15.7077892525226 | etot = -14.3469244188076
+586000 ekin = 0.252620441173885 | erot = 1.06157212347169 | epot = -15.661116983189 | etot = -14.3469244185434
+587000 ekin = 0.248664169499547 | erot = 1.01176225350459 | epot = -15.6073508412319 | etot = -14.3469244182278
+588000 ekin = 0.245424706503144 | erot = 0.959163416161691 | epot = -15.5515125405605 | etot = -14.3469244178957
+589000 ekin = 0.24353419919326 | erot = 0.908398234864313 | epot = -15.4988568516458 | etot = -14.3469244175883
+590000 ekin = 0.243526748719421 | erot = 0.863774112264449 | epot = -15.4542252783312 | etot = -14.3469244173473
+591000 ekin = 0.245722962791788 | erot = 0.828745967373833 | epot = -15.4213933473741 | etot = -14.3469244172085
+592000 ekin = 0.250130189569528 | erot = 0.805461640949528 | epot = -15.4025162477141 | etot = -14.3469244171951
+593000 ekin = 0.256383888760025 | erot = 0.794469096781756 | epot = -15.3977774028536 | etot = -14.3469244173118
+594000 ekin = 0.263750271696857 | erot = 0.794645382566046 | epot = -15.4053200718062 | etot = -14.3469244175433
+595000 ekin = 0.271198053376351 | erot = 0.803372048310602 | epot = -15.4214945195421 | etot = -14.3469244178551
+596000 ekin = 0.277531051443182 | erot = 0.816936839135712 | epot = -15.4413923087791 | etot = -14.3469244182002
+597000 ekin = 0.281558433733701 | erot = 0.83109766370369 | epot = -15.4595805159642 | etot = -14.3469244185268
+598000 ekin = 0.282270423361791 | erot = 0.841713504608679 | epot = -15.4709083467579 | etot = -14.3469244187875
+599000 ekin = 0.278986751864376 | erot = 0.845336163840127 | epot = -15.4712473346513 | etot = -14.3469244189468
+600000 ekin = 0.271452559433526 | erot = 0.839668544619358 | epot = -15.4580455230396 | etot = -14.3469244189868
+601000 ekin = 0.259868771424197 | erot = 0.823825257231534 | epot = -15.4306184475632 | etot = -14.3469244189075
+602000 ekin = 0.244857297171002 | erot = 0.798371052786433 | epot = -15.3901527686837 | etot = -14.3469244187263
+603000 ekin = 0.227372355913772 | erot = 0.76515201473445 | epot = -15.3394487891208 | etot = -14.3469244184726
+604000 ekin = 0.208575952051391 | erot = 0.726965290769138 | epot = -15.2824656610033 | etot = -14.3469244181827
+605000 ekin = 0.189697683441019 | erot = 0.687130687492927 | epot = -15.2237527888287 | etot = -14.3469244178947
+606000 ekin = 0.171897520892279 | erot = 0.649031048649483 | epot = -15.167852987185 | etot = -14.3469244176432
+607000 ekin = 0.156146370424019 | erot = 0.615680797800914 | epot = -15.1187515856814 | etot = -14.3469244174565
+608000 ekin = 0.143134591351245 | erot = 0.589368054311864 | epot = -15.0794270630167 | etot = -14.3469244173536
+609000 ekin = 0.133214329827599 | erot = 0.571400152945869 | epot = -15.0515389001175 | etot = -14.346924417344
+610000 ekin = 0.126378152297641 | erot = 0.561968702242973 | epot = -15.0352712719679 | etot = -14.3469244174273
+611000 ekin = 0.122274092963366 | erot = 0.560139915716419 | epot = -15.0293384262728 | etot = -14.346924417593
+612000 ekin = 0.120255497298246 | erot = 0.563968233606619 | epot = -15.0311481487265 | etot = -14.3469244178217
+613000 ekin = 0.119462359717723 | erot = 0.570724310809747 | epot = -15.0371110886135 | etot = -14.346924418086
+614000 ekin = 0.118928664771769 | erot = 0.577220176551685 | epot = -15.0430732596766 | etot = -14.3469244183532
+615000 ekin = 0.117707293779347 | erot = 0.58020366933681 | epot = -15.0448353817043 | etot = -14.3469244185881
+616000 ekin = 0.115000598783771 | erot = 0.576781930410837 | epot = -15.038706947952 | etot = -14.3469244187574
+617000 ekin = 0.110281581154036 | erot = 0.564822796967678 | epot = -15.0220287969561 | etot = -14.3469244188343
+618000 ekin = 0.103388958214876 | erot = 0.543277837512162 | epot = -14.9935912145301 | etot = -14.3469244188031
+619000 ekin = 0.0945804781790485 | erot = 0.512375725791236 | epot = -14.9538806226321 | etot = -14.3469244186618
+620000 ekin = 0.0845333131442396 | erot = 0.473651397419285 | epot = -14.905109128987 | etot = -14.3469244184235
+621000 ekin = 0.0742878340016117 | erot = 0.429802615451959 | epot = -14.8510148675677 | etot = -14.3469244181141
+622000 ekin = 0.0651400009673103 | erot = 0.384394825841443 | epot = -14.7964592445775 | etot = -14.3469244177687
+623000 ekin = 0.0584957371443448 | erot = 0.341459378117806 | epot = -14.7468795326887 | etot = -14.3469244174266
+624000 ekin = 0.0557059338779341 | erot = 0.30504288881141 | epot = -14.7076732398153 | etot = -14.3469244171259
+625000 ekin = 0.0579021941228586 | erot = 0.278764856624652 | epot = -14.6835914676477 | etot = -14.3469244169002
+626000 ekin = 0.0658515285241987 | erot = 0.26542985825981 | epot = -14.6782058035591 | etot = -14.3469244167751
+627000 ekin = 0.0798445088359355 | erot = 0.266726170360608 | epot = -14.6934950959635 | etot = -14.346924416767
+628000 ekin = 0.0996275259183523 | erot = 0.283030669483985 | epot = -14.7295826122839 | etot = -14.3469244168815
+629000 ekin = 0.124386694010774 | erot = 0.313333404439039 | epot = -14.784644515563 | etot = -14.3469244171132
+630000 ekin = 0.152788295044193 | erot = 0.355293032982768 | epot = -14.8550057454708 | etot = -14.3469244174438
+631000 ekin = 0.183077254823632 | erot = 0.405431674792394 | epot = -14.935433347459 | etot = -14.346924417843
+632000 ekin = 0.213229698469323 | erot = 0.459469088836941 | epot = -15.019623205576 | etot = -14.3469244182697
+633000 ekin = 0.241147793000528 | erot = 0.512778204598786 | epot = -15.1008504162752 | etot = -14.3469244186759
+634000 ekin = 0.264876100276832 | erot = 0.560918618942428 | epot = -15.1727191382325 | etot = -14.3469244190132
+635000 ekin = 0.282811256875942 | erot = 0.600178912727771 | epot = -15.2299145888439 | etot = -14.3469244192402
+636000 ekin = 0.293874125360153 | erot = 0.628042927812161 | epot = -15.2688414725022 | etot = -14.3469244193298
+637000 ekin = 0.297617675631815 | erot = 0.643498371738519 | epot = -15.2880404666446 | etot = -14.3469244192743
+638000 ekin = 0.294254493532259 | erot = 0.647130893498881 | epot = -15.2883098061174 | etot = -14.3469244190863
+639000 ekin = 0.284602274204832 | erot = 0.640987351928928 | epot = -15.2725140449296 | etot = -14.3469244187959
+640000 ekin = 0.269959892625852 | erot = 0.628236433361253 | epot = -15.2451207444323 | etot = -14.3469244184452
+641000 ekin = 0.251936960530594 | erot = 0.612690196725715 | epot = -15.2115515753375 | etot = -14.3469244180812
+642000 ekin = 0.232264202589064 | erot = 0.598268079887635 | epot = -15.177456700225 | etot = -14.3469244177483
+643000 ekin = 0.21261065392707 | erot = 0.588483946518969 | epot = -15.1480190179292 | etot = -14.3469244174832
+644000 ekin = 0.194428295942369 | erot = 0.586021473080605 | epot = -15.1273741863345 | etot = -14.3469244173115
+645000 ekin = 0.17883756604818 | erot = 0.592440930356571 | epot = -15.1182029136508 | etot = -14.3469244172461
+646000 ekin = 0.166560126668782 | erot = 0.608037924180992 | epot = -15.1215224681366 | etot = -14.3469244172868
+647000 ekin = 0.157899494971157 | erot = 0.63185596296894 | epot = -15.1366798753621 | etot = -14.346924417422
+648000 ekin = 0.152765939549638 | erot = 0.661840866058725 | epot = -15.1615312232386 | etot = -14.3469244176302
+649000 ekin = 0.150739200877982 | erot = 0.695115007685495 | epot = -15.192778626446 | etot = -14.3469244178825
+650000 ekin = 0.151160604974112 | erot = 0.728341498997366 | epot = -15.2264265221169 | etot = -14.3469244181454
+651000 ekin = 0.153244558300546 | erot = 0.758141397133705 | epot = -15.2583103738188 | etot = -14.3469244183845
+652000 ekin = 0.156197976357756 | erot = 0.781520746559621 | epot = -15.284643141485 | etot = -14.3469244185676
+653000 ekin = 0.159334925370594 | erot = 0.796259731163683 | epot = -15.3025190752035 | etot = -14.3469244186693
+654000 ekin = 0.162172962528672 | erot = 0.801215294896246 | epot = -15.3103126760994 | etot = -14.3469244186744
+655000 ekin = 0.164497935241087 | erot = 0.796493332853846 | epot = -15.3079156866758 | etot = -14.3469244185809
+656000 ekin = 0.166386096432425 | erot = 0.783458518408404 | epot = -15.2967690332418 | etot = -14.346924418401
+657000 ekin = 0.168176976663958 | erot = 0.764569346151415 | epot = -15.2796707409757 | etot = -14.3469244181603
+658000 ekin = 0.170397700321307 | erot = 0.743051508346574 | epot = -15.260373626563 | etot = -14.3469244178951
+659000 ekin = 0.173648581466909 | erot = 0.722450537872024 | epot = -15.2430235369851 | etot = -14.3469244176461
+660000 ekin = 0.17846896299403 | erot = 0.70612901805083 | epot = -15.2315223984975 | etot = -14.3469244174526
+661000 ekin = 0.185208595894128 | erot = 0.696788051164919 | epot = -15.2289210644039 | etot = -14.3469244173448
+662000 ekin = 0.193930727236644 | erot = 0.696091854233651 | epot = -15.236946998809 | etot = -14.3469244173387
+663000 ekin = 0.204367218063003 | erot = 0.704456694552915 | epot = -15.2557483300498 | etot = -14.3469244174338
+664000 ekin = 0.215934533018479 | erot = 0.721034254284475 | epot = -15.2838932049167 | etot = -14.3469244176138
+665000 ekin = 0.22780564987559 | erot = 0.743882643468188 | epot = -15.318612711194 | etot = -14.3469244178502
+666000 ekin = 0.239021090393326 | erot = 0.770285105402087 | epot = -15.3562306139041 | etot = -14.3469244181087
+667000 ekin = 0.248615764522281 | erot = 0.797154715973466 | epot = -15.3926948988501 | etot = -14.3469244183544
+668000 ekin = 0.255738339021942 | erot = 0.821456607850837 | epot = -15.42411936543 | etot = -14.3469244185572
+669000 ekin = 0.259745215409213 | erot = 0.840586308612391 | epot = -15.447255942717 | etot = -14.3469244186954
+670000 ekin = 0.260259302338138 | erot = 0.852659232369993 | epot = -15.4598429534652 | etot = -14.3469244187571
+671000 ekin = 0.25719182232867 | erot = 0.856686671565739 | epot = -15.4608029126344 | etot = -14.34692441874
+672000 ekin = 0.25073148015929 | erot = 0.852633025587597 | epot = -15.4502889243972 | etot = -14.3469244186503
+673000 ekin = 0.24130870618574 | erot = 0.841364409285961 | epot = -15.4295975339728 | etot = -14.3469244185011
+674000 ekin = 0.229543611738143 | erot = 0.824508930384112 | epot = -15.4009769604316 | etot = -14.3469244183094
+675000 ekin = 0.216185513898278 | erot = 0.804253915990529 | epot = -15.3673638479831 | etot = -14.3469244180943
+676000 ekin = 0.202050261764569 | erot = 0.783106159681825 | epot = -15.3320808393222 | etot = -14.3469244178758
+677000 ekin = 0.187959826625128 | erot = 0.763639189604357 | epot = -15.2985234339021 | etot = -14.3469244176726
+678000 ekin = 0.174687148744139 | erot = 0.748247995839816 | epot = -15.2698595620856 | etot = -14.3469244175016
+679000 ekin = 0.16290825471783 | erot = 0.73892775815604 | epot = -15.2487604302505 | etot = -14.3469244173767
+680000 ekin = 0.153163158992386 | erot = 0.737089661687642 | epot = -15.2371772379882 | etot = -14.3469244173082
+681000 ekin = 0.145826889924798 | erot = 0.74342420237383 | epot = -15.2361755096009 | etot = -14.3469244173023
+682000 ekin = 0.141091911903268 | erot = 0.757820352317509 | epot = -15.2458366815811 | etot = -14.3469244173603
+683000 ekin = 0.138963021526403 | erot = 0.779347127909682 | epot = -15.2652345669151 | etot = -14.346924417479
+684000 ekin = 0.139265304408186 | erot = 0.806301861652938 | epot = -15.2924915837109 | etot = -14.3469244176498
+685000 ekin = 0.141664887378328 | erot = 0.836326236577508 | epot = -15.3249155418151 | etot = -14.3469244178592
+686000 ekin = 0.145701095537989 | erot = 0.866586556551116 | epot = -15.3592120701792 | etot = -14.3469244180901
+687000 ekin = 0.150827461934251 | erot = 0.894008870968378 | epot = -15.3917607512247 | etot = -14.3469244183221
+688000 ekin = 0.156458162522335 | erot = 0.915553022693125 | epot = -15.4189356037491 | etot = -14.3469244185336
+689000 ekin = 0.162016129506901 | erot = 0.928503440883987 | epot = -15.4374439890947 | etot = -14.3469244187038
+690000 ekin = 0.166979376370114 | erot = 0.930749722785592 | epot = -15.4446535179704 | etot = -14.3469244188147
+691000 ekin = 0.170922676963813 | erot = 0.921027745430261 | epot = -15.4388748412468 | etot = -14.3469244188527
+692000 ekin = 0.173552197866715 | erot = 0.899092830137139 | epot = -15.4195694468148 | etot = -14.3469244188109
+693000 ekin = 0.174730601615458 | erot = 0.865800562219906 | epot = -15.3874555825253 | etot = -14.3469244186899
+694000 ekin = 0.174489559372126 | erot = 0.823078208208084 | epot = -15.344492186079 | etot = -14.3469244184988
+695000 ekin = 0.173026105377024 | erot = 0.773780052437128 | epot = -15.2937305760692 | etot = -14.346924418255
+696000 ekin = 0.170679676081017 | erot = 0.7214328260439 | epot = -15.2390369201081 | etot = -14.3469244179832
+697000 ekin = 0.167888643037422 | erot = 0.669891549652879 | epot = -15.1847046104031 | etot = -14.3469244177128
+698000 ekin = 0.165128699997003 | erot = 0.622939720081979 | epot = -15.1349928375535 | etot = -14.3469244174745
+699000 ekin = 0.162839911122327 | erot = 0.583878629204614 | epot = -15.0936429576241 | etot = -14.3469244172972
+700000 ekin = 0.161353350470506 | erot = 0.555156579140671 | epot = -15.0634343468137 | etot = -14.3469244172025
+701000 ekin = 0.160830680442845 | erot = 0.538088170971592 | epot = -15.045843268617 | etot = -14.3469244172026
+702000 ekin = 0.161229599353073 | erot = 0.532705689095616 | epot = -15.0408597057453 | etot = -14.3469244172966
+703000 ekin = 0.162304356522324 | erot = 0.53776881040246 | epot = -15.0469975843958 | etot = -14.346924417471
+704000 ekin = 0.163643945814266 | erot = 0.550936717338549 | epot = -15.0615050808538 | etot = -14.3469244177009
+705000 ekin = 0.164742579927105 | erot = 0.569081218728449 | epot = -15.0807482166095 | etot = -14.3469244179539
+706000 ekin = 0.165089709512342 | erot = 0.588695429692495 | epot = -15.1007095574005 | etot = -14.3469244181957
+707000 ekin = 0.164262290472477 | erot = 0.606335546056483 | epot = -15.1175222549237 | etot = -14.3469244183948
+708000 ekin = 0.162001599082173 | erot = 0.619028091797666 | epot = -15.1279541094081 | etot = -14.3469244185283
+709000 ekin = 0.158260767691769 | erot = 0.62458383139573 | epot = -15.1297690176718 | etot = -14.3469244185843
+710000 ekin = 0.153216153373875 | erot = 0.621780461062333 | epot = -15.121921032999 | etot = -14.3469244185627
+711000 ekin = 0.147243561612732 | erot = 0.61040361024296 | epot = -15.1045715903291 | etot = -14.3469244184734
+712000 ekin = 0.140867020736819 | erot = 0.591162094041924 | epot = -15.0789535331114 | etot = -14.3469244183327
+713000 ekin = 0.134691691801377 | erot = 0.565512112742837 | epot = -15.0471282227043 | etot = -14.3469244181601
+714000 ekin = 0.129333141938724 | erot = 0.535432718670586 | epot = -15.0116902785843 | etot = -14.346924417975
+715000 ekin = 0.125353178841121 | erot = 0.503191834208306 | epot = -14.9754694308437 | etot = -14.3469244177943
+716000 ekin = 0.123208913687481 | erot = 0.471131894049192 | epot = -14.9412652253674 | etot = -14.3469244176308
+717000 ekin = 0.123217924906908 | erot = 0.441491396837566 | epot = -14.9116337392386 | etot = -14.3469244174942
+718000 ekin = 0.12553923919063 | erot = 0.416267194235242 | epot = -14.8887308508161 | etot = -14.3469244173902
+719000 ekin = 0.130167763174838 | erot = 0.397114467375037 | epot = -14.8742066478726 | etot = -14.3469244173228
+720000 ekin = 0.136938829440955 | erot = 0.385277586748982 | epot = -14.869140833483 | etot = -14.3469244172931
+721000 ekin = 0.145539481870075 | erot = 0.381544797494099 | epot = -14.8740086966664 | etot = -14.3469244173022
+722000 ekin = 0.155523773930786 | erot = 0.386221784741028 | epot = -14.8886699760211 | etot = -14.3469244173493
+723000 ekin = 0.166330473604935 | erot = 0.399122490500433 | epot = -14.9123773815382 | etot = -14.3469244174328
+724000 ekin = 0.17730298067363 | erot = 0.419579073647848 | epot = -14.9438064718711 | etot = -14.3469244175496
+725000 ekin = 0.187712763034591 | erot = 0.446475746038725 | epot = -14.9811129267673 | etot = -14.3469244176939
+726000 ekin = 0.196788894657768 | erot = 0.478312491516731 | epot = -15.0220258040321 | etot = -14.3469244178576
+727000 ekin = 0.203756848892978 | erot = 0.513303470557409 | epot = -15.063984737479 | etot = -14.3469244180286
+728000 ekin = 0.207888979773927 | erot = 0.54951056598996 | epot = -15.1043239639567 | etot = -14.3469244181928
+729000 ekin = 0.208566653148663 | erot = 0.58500517240031 | epot = -15.1404962438828 | etot = -14.3469244183338
+730000 ekin = 0.205349835163049 | erot = 0.618042497989474 | epot = -15.170316751589 | etot = -14.3469244184365
+731000 ekin = 0.198045061958646 | erot = 0.647225312185667 | epot = -15.1921947926328 | etot = -14.3469244184885
+732000 ekin = 0.186758945013969 | erot = 0.671631730434502 | epot = -15.2053150939322 | etot = -14.3469244184837
+733000 ekin = 0.171923813344912 | erot = 0.69088646191717 | epot = -15.2097346936847 | etot = -14.3469244184226
+734000 ekin = 0.154285974383938 | erot = 0.705166137258747 | epot = -15.2063765299552 | etot = -14.3469244183125
+735000 ekin = 0.134854720814142 | erot = 0.715142913989341 | epot = -15.1969220529695 | etot = -14.346924418166
+736000 ekin = 0.114819026960776 | erot = 0.7218813449187 | epot = -15.183624789878 | etot = -14.3469244179985
+737000 ekin = 0.0954455467327971 | erot = 0.726707986996808 | epot = -15.1690779515555 | etot = -14.3469244178259
+738000 ekin = 0.0779737620562324 | erot = 0.731071415172517 | epot = -15.1559695948918 | etot = -14.3469244176631
+739000 ekin = 0.0635218194546179 | erot = 0.736405153008828 | epot = -15.1468513899859 | etot = -14.3469244175225
+740000 ekin = 0.0530115575407072 | erot = 0.744001234801357 | epot = -15.1439372097561 | etot = -14.3469244174141
+741000 ekin = 0.0471159529995106 | erot = 0.754899869516568 | epot = -15.1489402398613 | etot = -14.3469244173452
+742000 ekin = 0.0462284779363529 | erot = 0.769800855103944 | epot = -15.1629537503603 | etot = -14.34692441732
+743000 ekin = 0.050452130274696 | erot = 0.78900324579761 | epot = -15.1863797934121 | etot = -14.3469244173398
+744000 ekin = 0.059605587774535 | erot = 0.812379363959353 | epot = -15.2189093691361 | etot = -14.3469244174022
+745000 ekin = 0.0732441351750033 | erot = 0.839386602905591 | epot = -15.2595551555829 | etot = -14.3469244175024
+746000 ekin = 0.0906931003796368 | erot = 0.869115974392829 | epot = -15.3067334924048 | etot = -14.3469244176324
+747000 ekin = 0.111091383695418 | erot = 0.900371380662484 | epot = -15.358387182141 | etot = -14.3469244177831
+748000 ekin = 0.13344248330758 | erot = 0.931769717479192 | epot = -15.4121366187309 | etot = -14.3469244179441
+749000 ekin = 0.15667044587034 | erot = 0.961850214780447 | epot = -15.4654450787559 | etot = -14.3469244181051
+750000 ekin = 0.179678432559152 | erot = 0.989182079584895 | epot = -15.5157849304002 | etot = -14.3469244182562
+751000 ekin = 0.201407869410252 | erot = 1.01246186239203 | epot = -15.5607941501909 | etot = -14.3469244183886
+752000 ekin = 0.220896116992496 | erot = 1.03059489486512 | epot = -15.5984154303527 | etot = -14.3469244184951
+753000 ekin = 0.237330033672042 | erot = 1.04275755405393 | epot = -15.6270120062954 | etot = -14.3469244185694
+754000 ekin = 0.250091813121305 | erot = 1.0484383900007 | epot = -15.6454546217301 | etot = -14.3469244186081
+755000 ekin = 0.258792512709216 | erot = 1.0474564094717 | epot = -15.6531733407909 | etot = -14.34692441861
+756000 ekin = 0.263288451672642 | erot = 1.03995477192556 | epot = -15.6501676421753 | etot = -14.3469244185771
+757000 ekin = 0.26367677155876 | erot = 1.0263688262522 | epot = -15.6369700163255 | etot = -14.3469244185146
+758000 ekin = 0.260269112540325 | erot = 1.00736953434281 | epot = -15.6145630653131 | etot = -14.34692441843
+759000 ekin = 0.253546114917962 | erot = 0.983786889711549 | epot = -15.5842574229625 | etot = -14.346924418333
+760000 ekin = 0.244099277130853 | erot = 0.956522062485611 | epot = -15.5475457578499 | etot = -14.3469244182334
+761000 ekin = 0.232569363617728 | erot = 0.926460228935154 | epot = -15.5059540106927 | etot = -14.3469244181398
+762000 ekin = 0.219591140875118 | erot = 0.894396986481161 | epot = -15.4609125454146 | etot = -14.3469244180583
+763000 ekin = 0.205752496053459 | erot = 0.86098923374445 | epot = -15.4136661477895 | etot = -14.3469244179916
+764000 ekin = 0.191572474580729 | erot = 0.826736733681164 | epot = -15.365233626201 | etot = -14.3469244179391
+765000 ekin = 0.17749847604096 | erot = 0.791994441533284 | epot = -15.3164173354719 | etot = -14.3469244178976
+766000 ekin = 0.163918887369251 | erot = 0.757009603872324 | epot = -15.267852909104 | etot = -14.3469244178624
+767000 ekin = 0.151184677466316 | erot = 0.721973019975184 | epot = -15.22008211527 | etot = -14.3469244178285
+768000 ekin = 0.139632363785705 | erot = 0.687071627985711 | epot = -15.1736284095632 | etot = -14.3469244177918
+769000 ekin = 0.129601288105856 | erot = 0.652530068165806 | epot = -15.1290557740222 | etot = -14.3469244177506
+770000 ekin = 0.121439977377705 | erot = 0.618631856867914 | epot = -15.0869962519512 | etot = -14.3469244177056
+771000 ekin = 0.115499009132233 | erot = 0.585715594425749 | epot = -15.048139021218 | etot = -14.34692441766
+772000 ekin = 0.112110693781935 | erot = 0.55414721910233 | epot = -15.0131823305031 | etot = -14.3469244176189
+773000 ekin = 0.111558514943658 | erot = 0.524274533356943 | epot = -14.9827574658884 | etot = -14.3469244175878
+774000 ekin = 0.114041218157822 | erot = 0.496373935949905 | epot = -14.9573395716803 | etot = -14.3469244175726
+775000 ekin = 0.119637426596731 | erot = 0.470600656691805 | epot = -14.9371625008657 | etot = -14.3469244175771
+776000 ekin = 0.128276574315486 | erot = 0.446952524725829 | epot = -14.9221535166448 | etot = -14.3469244176034
+777000 ekin = 0.139720865817814 | erot = 0.425253847905546 | epot = -14.9118991313746 | etot = -14.3469244176513
+778000 ekin = 0.153561188522428 | erot = 0.405161486228082 | epot = -14.9056470924683 | etot = -14.3469244177178
+779000 ekin = 0.169227884647113 | erot = 0.386191200025337 | epot = -14.9023435024711 | etot = -14.3469244177987
+780000 ekin = 0.186015535253658 | erot = 0.367760168467281 | epot = -14.9007001216089 | etot = -14.346924417888
+781000 ekin = 0.203119770350024 | erot = 0.349241656271778 | epot = -14.8992858446006 | etot = -14.3469244179788
+782000 ekin = 0.219683612918058 | erot = 0.33002937746669 | epot = -14.8966374084479 | etot = -14.3469244180631
+783000 ekin = 0.234850658809386 | erot = 0.309610451336976 | epot = -14.8913855282791 | etot = -14.3469244181327
+784000 ekin = 0.247822012632209 | erot = 0.287645259615944 | epot = -14.8823916904271 | etot = -14.3469244181789
+785000 ekin = 0.257913069558339 | erot = 0.264049395707068 | epot = -14.8688868834593 | etot = -14.3469244181939
+786000 ekin = 0.264605142958828 | erot = 0.239068302663377 | epot = -14.8505978637938 | etot = -14.3469244181715
+787000 ekin = 0.267586197448244 | erot = 0.213331398541026 | epot = -14.8278420140985 | etot = -14.3469244181092
+788000 ekin = 0.266775241958727 | erot = 0.187871758105387 | epot = -14.8015714180724 | etot = -14.3469244180083
+789000 ekin = 0.262326601263536 | erot = 0.164100792100514 | epot = -14.7733518112386 | etot = -14.3469244178746
+790000 ekin = 0.254613070147238 | erot = 0.143734116041543 | epot = -14.7452716039064 | etot = -14.3469244177176
+791000 ekin = 0.244190141576648 | erot = 0.128672892302392 | epot = -14.7197874514298 | etot = -14.3469244175508
+792000 ekin = 0.231746238604135 | erot = 0.120852046568236 | epot = -14.6995227025604 | etot = -14.3469244173881
+793000 ekin = 0.218045545633068 | erot = 0.122071295330717 | epot = -14.6870412582074 | etot = -14.3469244172436
+794000 ekin = 0.203870412005846 | erot = 0.133826432981919 | epot = -14.6846212621183 | etot = -14.3469244171305
+795000 ekin = 0.189969541438486 | erot = 0.15715737398118 | epot = -14.6940513324786 | etot = -14.346924417059
+796000 ekin = 0.177016624483996 | erot = 0.192527034887591 | epot = -14.7164680764073 | etot = -14.3469244170357
+797000 ekin = 0.165582054331769 | erot = 0.23974213189383 | epot = -14.7522486032889 | etot = -14.3469244170633
+798000 ekin = 0.156118121840773 | erot = 0.297923703588004 | epot = -14.8009662425688 | etot = -14.34692441714
+799000 ekin = 0.148955779723025 | erot = 0.365531458763151 | epot = -14.8614116557472 | etot = -14.3469244172611
+800000 ekin = 0.144308947467539 | erot = 0.440441513557559 | epot = -14.9316748784427 | etot = -14.3469244174176
+801000 ekin = 0.142280900671837 | erot = 0.52007167769619 | epot = -15.0092769959675 | etot = -14.3469244175994
+802000 ekin = 0.142867335482821 | erot = 0.601542916076138 | epot = -15.0913346693545 | etot = -14.3469244177956
+803000 ekin = 0.145953000624614 | erot = 0.681861473278297 | epot = -15.1747388918981 | etot = -14.3469244179952
+804000 ekin = 0.151303484842406 | erot = 0.758105051403129 | epot = -15.2563329544338 | etot = -14.3469244181883
+805000 ekin = 0.158559634727023 | erot = 0.827599027963593 | epot = -15.3330830810555 | etot = -14.3469244183649
+806000 ekin = 0.167246467078811 | erot = 0.888073783558551 | epot = -15.4022446691519 | etot = -14.3469244185145
+807000 ekin = 0.176808126029772 | erot = 0.937798929564444 | epot = -15.4615314742202 | etot = -14.346924418626
+808000 ekin = 0.186673657835939 | erot = 0.9756916264615 | epot = -15.5092897029855 | etot = -14.346924418688
+809000 ekin = 0.196346614167389 | erot = 1.00139325743249 | epot = -15.544664290291 | etot = -14.3469244186911
+810000 ekin = 0.205499536975788 | erot = 1.01530355558754 | epot = -15.5677275111941 | etot = -14.3469244186307
+811000 ekin = 0.214048069695084 | erot = 1.01855821179946 | epot = -15.5795307000042 | etot = -14.3469244185096
+812000 ekin = 0.222182315875195 | erot = 1.01293901431437 | epot = -15.5820457485286 | etot = -14.3469244183391
+813000 ekin = 0.230344200546267 | erot = 1.00071563098396 | epot = -15.5779842496677 | etot = -14.3469244181374
+814000 ekin = 0.239154206072607 | erot = 0.984432173682234 | epot = -15.5705107976826 | etot = -14.3469244179277
+815000 ekin = 0.249303172366539 | erot = 0.966664216610339 | epot = -15.5628918067105 | etot = -14.3469244177336
+816000 ekin = 0.261431071647475 | erot = 0.949778186001661 | epot = -15.5581336752253 | etot = -14.3469244175761
+817000 ekin = 0.276014253256398 | erot = 0.935723309534429 | epot = -15.558661980262 | etot = -14.3469244174711
+818000 ekin = 0.293277598957226 | erot = 0.925878346689648 | epot = -15.5660803630745 | etot = -14.3469244174277
+819000 ekin = 0.313141156140401 | erot = 0.920964715411371 | epot = -15.5810302889996 | etot = -14.3469244174478
+820000 ekin = 0.3352043529281 | erot = 0.921027769687034 | epot = -15.6031565401427 | etot = -14.3469244175276
+821000 ekin = 0.358765932022424 | erot = 0.925480729425133 | epot = -15.631171079105 | etot = -14.3469244176574
+822000 ekin = 0.382874407043315 | erot = 0.933201323500382 | epot = -15.6630001483675 | etot = -14.3469244178238
+823000 ekin = 0.406401815732691 | erot = 0.942668780340319 | epot = -15.6959950140838 | etot = -14.3469244180108
+824000 ekin = 0.428132429576228 | erot = 0.952127409293661 | epot = -15.727184257071 | etot = -14.3469244182011
+825000 ekin = 0.446857633981625 | erot = 0.959762067753876 | epot = -15.7535441201134 | etot = -14.3469244183779
+826000 ekin = 0.461468340253368 | erot = 0.963870272465787 | epot = -15.7722630312453 | etot = -14.3469244185261
+827000 ekin = 0.47103704933995 | erot = 0.963015974596982 | epot = -15.7809774425711 | etot = -14.3469244186341
+828000 ekin = 0.474883075119551 | erot = 0.956151569479824 | epot = -15.7779590632931 | etot = -14.3469244186938
+829000 ekin = 0.472616387901793 | erot = 0.942697831964034 | epot = -15.7622386385676 | etot = -14.3469244187018
+830000 ekin = 0.464157873403959 | erot = 0.922576014067317 | epot = -15.7336583061309 | etot = -14.3469244186596
+831000 ekin = 0.449736228981165 | erot = 0.896191721915222 | epot = -15.6928523694691 | etot = -14.3469244185727
+832000 ekin = 0.42986390180925 | erot = 0.864375519009876 | epot = -15.6411638392688 | etot = -14.3469244184496
+833000 ekin = 0.405296118645891 | erot = 0.828289573294057 | epot = -15.580510110241 | etot = -14.346924418301
+834000 ekin = 0.376977990589474 | erot = 0.789312416552837 | epot = -15.5132148252809 | etot = -14.3469244181386
+835000 ekin = 0.34598488719351 | erot = 0.748914777293889 | epot = -15.4418240824614 | etot = -14.346924417974
+836000 ekin = 0.313460895833675 | erot = 0.708538672234781 | epot = -15.3689239858863 | etot = -14.3469244178178
+837000 ekin = 0.280559429910596 | erot = 0.669489976744261 | epot = -15.2969738243337 | etot = -14.3469244176789
+838000 ekin = 0.248389141586774 | erot = 0.632852102665854 | epot = -15.2281656618162 | etot = -14.3469244175636
+839000 ekin = 0.217967391248789 | erot = 0.599425655495644 | epot = -15.164317464221 | etot = -14.3469244174766
+840000 ekin = 0.190182705874073 | erot = 0.569696297628038 | epot = -15.1068034209219 | etot = -14.3469244174198
+841000 ekin = 0.165766934791567 | erot = 0.543830613604879 | epot = -15.0565219657892 | etot = -14.3469244173927
+842000 ekin = 0.145277164928814 | erot = 0.521697568039174 | epot = -15.0138991503612 | etot = -14.3469244173932
+843000 ekin = 0.129086872446537 | erot = 0.502911180656289 | epot = -14.9789224705202 | etot = -14.3469244174174
+844000 ekin = 0.117385273661613 | erot = 0.486888402211019 | epot = -14.9511980933334 | etot = -14.3469244174608
+845000 ekin = 0.110183439500934 | erot = 0.472915046833407 | epot = -14.9300229038527 | etot = -14.3469244175184
+846000 ekin = 0.107325525832435 | erot = 0.460212285267106 | epot = -14.914462228685 | etot = -14.3469244175855
+847000 ekin = 0.108503522616681 | erot = 0.447996894647118 | epot = -14.9034248349217 | etot = -14.3469244176579
+848000 ekin = 0.113274278527331 | erot = 0.435530330924632 | epot = -14.895729027184 | etot = -14.3469244177321
+849000 ekin = 0.121078172565458 | erot = 0.422154596280411 | epot = -14.8901571866513 | etot = -14.3469244178055
+850000 ekin = 0.131259524599406 | erot = 0.407316283633252 | epot = -14.8855002261082 | etot = -14.3469244178756
+851000 ekin = 0.143089412424934 | erot = 0.390583202751416 | epot = -14.8805970331163 | etot = -14.34692441794
+852000 ekin = 0.155791736775598 | erot = 0.37165961130465 | epot = -14.8743757660759 | etot = -14.3469244179957
+853000 ekin = 0.168573012851707 | erot = 0.350405545728164 | epot = -14.8659029766189 | etot = -14.346924418039
+854000 ekin = 0.180655548311525 | erot = 0.3268629916399 | epot = -14.8544429580173 | etot = -14.3469244180659
+855000 ekin = 0.191312673964007 | erot = 0.301296207713384 | epot = -14.8395332997452 | etot = -14.3469244180678
+856000 ekin = 0.199903875720132 | erot = 0.274225840017912 | epot = -14.8210541337897 | etot = -14.3469244180517
+857000 ekin = 0.20590712257794 | erot = 0.246396223382993 | epot = -14.7992277639703 | etot = -14.3469244180094
+858000 ekin = 0.208945879780908 | erot = 0.218822023763586 | epot = -14.7746923214858 | etot = -14.3469244179413
+859000 ekin = 0.208808615977867 | erot = 0.192768890949814 | epot = -14.7485019247776 | etot = -14.3469244178499
+860000 ekin = 0.205459256091336 | erot = 0.169700804298044 | epot = -14.7220844781298 | etot = -14.3469244177404
+861000 ekin = 0.199037966004018 | erot = 0.151200179413284 | epot = -14.6971625630367 | etot = -14.3469244176194
+862000 ekin = 0.189852571677796 | erot = 0.138867427323634 | epot = -14.6756444164967 | etot = -14.3469244174953
+863000 ekin = 0.178361652809319 | erot = 0.134209498888065 | epot = -14.6594955690745 | etot = -14.3469244173771
+864000 ekin = 0.165150722302211 | erot = 0.138527596060202 | epot = -14.6506027356352 | etot = -14.3469244172728
+865000 ekin = 0.150902844907324 | erot = 0.152813009604658 | epot = -14.6506402717017 | etot = -14.3469244171897
+866000 ekin = 0.136364683755325 | erot = 0.177657839041682 | epot = -14.6609469399312 | etot = -14.3469244171342
+867000 ekin = 0.12230856091117 | erot = 0.213185194016037 | epot = -14.6824181720391 | etot = -14.3469244171119
+868000 ekin = 0.109490979837877 | erot = 0.25900211825494 | epot = -14.7154175152192 | etot = -14.3469244171264
+869000 ekin = 0.0986083993024081 | erot = 0.314168929025866 | epot = -14.7597017455142 | etot = -14.3469244171859
+870000 ekin = 0.0902519251093776 | erot = 0.37717638764716 | epot = -14.8143527300397 | etot = -14.3469244172831
+871000 ekin = 0.0848637274628499 | erot = 0.446042037121829 | epot = -14.8778301820034 | etot = -14.3469244174188
+872000 ekin = 0.0826993889799019 | erot = 0.51837030966296 | epot = -14.9479941162305 | etot = -14.3469244175877
+873000 ekin = 0.0838013373158271 | erot = 0.591464625664353 | epot = -15.0221903807609 | etot = -14.3469244177807
+874000 ekin = 0.0879885933096746 | erot = 0.662479553011695 | epot = -15.0973925643081 | etot = -14.3469244179867
+875000 ekin = 0.0948671330100774 | erot = 0.728602983963118 | epot = -15.1703945351631 | etot = -14.3469244181899
+876000 ekin = 0.103863006586547 | erot = 0.787255626565479 | epot = -15.2380430515263 | etot = -14.3469244183743
+877000 ekin = 0.114277154747748 | erot = 0.836289682220463 | epot = -15.2974912554917 | etot = -14.3469244185235
+878000 ekin = 0.125357073498357 | erot = 0.87416502752611 | epot = -15.3464465196482 | etot = -14.3469244186238
+879000 ekin = 0.136376855758744 | erot = 0.900080713979207 | epot = -15.3833819884035 | etot = -14.3469244186655
+880000 ekin = 0.146714649251118 | erot = 0.914042862999606 | epot = -15.4076819308956 | etot = -14.3469244186449
+881000 ekin = 0.155916148534841 | erot = 0.916857154095295 | epot = -15.4196977211947 | etot = -14.3469244185645
+882000 ekin = 0.163734882123284 | erot = 0.910044327582022 | epot = -15.4207036281388 | etot = -14.3469244184335
+883000 ekin = 0.170144434562961 | erot = 0.895688663878585 | epot = -15.4127575167071 | etot = -14.3469244182656
+884000 ekin = 0.17532314791601 | erot = 0.87623959615127 | epot = -15.3984871621449 | etot = -14.3469244180776
+885000 ekin = 0.179616632177898 | erot = 0.854292712285542 | epot = -15.3808337623501 | etot = -14.3469244178867
+886000 ekin = 0.183486243953686 | erot = 0.832376759511122 | epot = -15.3627874211731 | etot = -14.3469244177083
+887000 ekin = 0.187452113350199 | erot = 0.812768184531227 | epot = -15.3471447154367 | etot = -14.3469244175553
+888000 ekin = 0.192037796119359 | erot = 0.797346350606011 | epot = -15.3363085641618 | etot = -14.3469244174364
+889000 ekin = 0.197721215037141 | erot = 0.787493786697441 | epot = -15.3321394190928 | etot = -14.3469244173582
+890000 ekin = 0.204894226905077 | erot = 0.784039092722107 | epot = -15.3358577369507 | etot = -14.3469244173235
+891000 ekin = 0.213831525601654 | erot = 0.787236656126705 | epot = -15.3479925990614 | etot = -14.346924417333
+892000 ekin = 0.224668828884437 | erot = 0.796777024071806 | epot = -15.3683702703414 | etot = -14.3469244173852
+893000 ekin = 0.237390225950046 | erot = 0.811823621373047 | epot = -15.3961382647996 | etot = -14.3469244174766
+894000 ekin = 0.251824855452949 | erot = 0.831074136909122 | epot = -15.4298234099635 | etot = -14.3469244176014
+895000 ekin = 0.267653390238751 | erot = 0.852846986510243 | epot = -15.4674247945009 | etot = -14.3469244177519
+896000 ekin = 0.28442483376765 | erot = 0.875193748316336 | epot = -15.5065430000016 | etot = -14.3469244179176
+897000 ekin = 0.301583694536971 | erot = 0.896036760565286 | epot = -15.5445448731885 | etot = -14.3469244180862
+898000 ekin = 0.318506647614631 | erot = 0.913327187772929 | epot = -15.5787582536318 | etot = -14.3469244182442
+899000 ekin = 0.334546436484971 | erot = 0.925213552906353 | epot = -15.6066844077691 | etot = -14.3469244183778
+900000 ekin = 0.349079311326295 | erot = 0.930205463089466 | epot = -15.6262091928907 | etot = -14.3469244184749
+901000 ekin = 0.361551164879319 | erot = 0.927313882609691 | epot = -15.6357894660157 | etot = -14.3469244185267
+902000 ekin = 0.371517138118338 | erot = 0.916149469896354 | epot = -15.634591026543 | etot = -14.3469244185283
+903000 ekin = 0.378670081874267 | erot = 0.896964901229984 | epot = -15.6225594015845 | etot = -14.3469244184803
+904000 ekin = 0.382854832791693 | erot = 0.870635063944717 | epot = -15.6004143151243 | etot = -14.3469244183879
+905000 ekin = 0.384067426806054 | erot = 0.838578536688874 | epot = -15.5695703817552 | etot = -14.3469244182603
+906000 ekin = 0.382440569005088 | erot = 0.802632321404607 | epot = -15.5319973085189 | etot = -14.3469244181092
+907000 ekin = 0.378218365316067 | erot = 0.764897193566756 | epot = -15.4900399768302 | etot = -14.3469244179474
+908000 ekin = 0.371724182961818 | erot = 0.727572322181238 | epot = -15.4462209229305 | etot = -14.3469244177874
+909000 ekin = 0.363325541895475 | erot = 0.692795411098963 | epot = -15.4030453706351 | etot = -14.3469244176407
+910000 ekin = 0.353399413304165 | erot = 0.662499995261098 | epot = -15.3628238260817 | etot = -14.3469244175164
+911000 ekin = 0.342300600261505 | erot = 0.638296503144395 | epot = -15.3275215208282 | etot = -14.3469244174223
+912000 ekin = 0.33033534300077 | erot = 0.621379771238943 | epot = -15.2986395316032 | etot = -14.3469244173634
+913000 ekin = 0.317742100092675 | erot = 0.612463655535441 | epot = -15.277130172971 | etot = -14.3469244173428
+914000 ekin = 0.304681542187784 | erot = 0.611743199213883 | epot = -15.2633491587626 | etot = -14.3469244173609
+915000 ekin = 0.291237845380026 | erot = 0.618885752241392 | epot = -15.2570480150367 | etot = -14.3469244174152
+916000 ekin = 0.277432884883601 | erot = 0.63305330803266 | epot = -15.2574106104166 | etot = -14.3469244175004
+917000 ekin = 0.263253367208125 | erot = 0.65295783982127 | epot = -15.2631356246376 | etot = -14.3469244176082
+918000 ekin = 0.248688007445285 | erot = 0.676948700195741 | epot = -15.2725611253694 | etot = -14.3469244177284
+919000 ekin = 0.233767897972379 | erot = 0.703126277194729 | epot = -15.2838185930172 | etot = -14.3469244178501
+920000 ekin = 0.218599508852759 | erot = 0.729470519203138 | epot = -15.2949944460197 | etot = -14.3469244179638
+921000 ekin = 0.203378423346326 | erot = 0.753969210803099 | epot = -15.3042720522128 | etot = -14.3469244180634
+922000 ekin = 0.188375044685987 | erot = 0.77473156239303 | epot = -15.3100310252253 | etot = -14.3469244181463
+923000 ekin = 0.173891723884994 | erot = 0.790078636443853 | epot = -15.3108947785419 | etot = -14.3469244182131
+924000 ekin = 0.160201895193094 | erot = 0.798611358085551 | epot = -15.3057376715436 | etot = -14.346924418265
+925000 ekin = 0.147491088835829 | erot = 0.799264912877557 | epot = -15.2936804200151 | etot = -14.3469244183017
+926000 ekin = 0.135821916303771 | erot = 0.791360666718939 | epot = -15.2741070013424 | etot = -14.3469244183197
+927000 ekin = 0.125137918637661 | erot = 0.774661533224109 | epot = -15.2467238701742 | etot = -14.3469244183124
+928000 ekin = 0.115307028014531 | erot = 0.74942632771144 | epot = -15.2116577739982 | etot = -14.3469244182722
+929000 ekin = 0.106190683787107 | erot = 0.716448542764052 | epot = -15.1695636447447 | etot = -14.3469244181935
+930000 ekin = 0.0977159832148783 | erot = 0.677060663865754 | epot = -15.121701065156 | etot = -14.3469244180753
+931000 ekin = 0.0899287820604645 | erot = 0.63308907910058 | epot = -15.0699422790835 | etot = -14.3469244179224
+932000 ekin = 0.0830138011208416 | erot = 0.586755047481815 | epot = -15.016693266348 | etot = -14.3469244177453
+933000 ekin = 0.0772789112513445 | erot = 0.540529384574958 | epot = -14.9647327133845 | etot = -14.3469244175582
+934000 ekin = 0.073110195247456 | erot = 0.496957686920057 | epot = -14.9169922995447 | etot = -14.3469244173772
+935000 ekin = 0.0709095795769826 | erot = 0.458476473007167 | epot = -14.8763104698018 | etot = -14.3469244172177
+936000 ekin = 0.0710277249782877 | erot = 0.427238880355407 | epot = -14.8451910224268 | etot = -14.3469244170931
+937000 ekin = 0.0737028898056157 | erot = 0.404963751300573 | epot = -14.8255910581202 | etot = -14.346924417014
+938000 ekin = 0.0790133241033481 | erot = 0.39281664450792 | epot = -14.8187543855986 | etot = -14.3469244169873
+939000 ekin = 0.0868476155484842 | erot = 0.391327309793751 | epot = -14.8250993423586 | etot = -14.3469244170164
+940000 ekin = 0.0968948402570751 | erot = 0.400346070090057 | epot = -14.8441653274479 | etot = -14.3469244171008
+941000 ekin = 0.108654454896706 | erot = 0.419040997174928 | epot = -14.8746198693081 | etot = -14.3469244172364
+942000 ekin = 0.121464465321313 | erot = 0.445937818144812 | epot = -14.9143267008814 | etot = -14.3469244174153
+943000 ekin = 0.134545335778689 | erot = 0.479004069011497 | epot = -14.960473822416 | etot = -14.3469244176258
+944000 ekin = 0.14705620783249 | erot = 0.515777233493164 | epot = -15.009757859179 | etot = -14.3469244178534
+945000 ekin = 0.158159189538755 | erot = 0.553533057211668 | epot = -15.0586166648316 | etot = -14.3469244180812
+946000 ekin = 0.167086744359138 | erot = 0.589485171767868 | epot = -15.1034963344183 | etot = -14.3469244182913
+947000 ekin = 0.173206633702677 | erot = 0.621001554252515 | epot = -15.1411326064212 | etot = -14.346924418466
+948000 ekin = 0.176078592509499 | erot = 0.645818586415546 | epot = -15.1688215975153 | etot = -14.3469244185902
+949000 ekin = 0.175497112120738 | erot = 0.662230940982617 | epot = -15.1846524717565 | etot = -14.3469244186531
+950000 ekin = 0.17151550797191 | erot = 0.669236092724063 | epot = -15.1876760193449 | etot = -14.346924418649
+951000 ekin = 0.164447934327142 | erot = 0.666616106161848 | epot = -15.1779884590673 | etot = -14.3469244185783
+952000 ekin = 0.15484815125359 | erot = 0.65494607322341 | epot = -15.1567186429252 | etot = -14.3469244184482
+953000 ekin = 0.143466483302165 | erot = 0.635527358244818 | epot = -15.1259182598181 | etot = -14.3469244182711
+954000 ekin = 0.131189168147262 | erot = 0.610253502558146 | epot = -15.0883670887689 | etot = -14.3469244180635
+955000 ekin = 0.118966621335534 | erot = 0.581425662311002 | epot = -15.0473167014906 | etot = -14.3469244178441
+956000 ekin = 0.107738448024738 | erot = 0.55154092030289 | epot = -15.0062037859587 | etot = -14.3469244176311
+957000 ekin = 0.0983629414881218 | erot = 0.523079126179628 | epot = -14.9683664851083 | etot = -14.3469244174406
+958000 ekin = 0.091557371424236 | erot = 0.498311522626201 | epot = -14.9367933113356 | etot = -14.3469244172852
+959000 ekin = 0.0878530544831408 | erot = 0.479148172367314 | epot = -14.9139256440235 | etot = -14.346924417173
+960000 ekin = 0.0875666963932009 | erot = 0.467033061716126 | epot = -14.9015241752183 | etot = -14.3469244171089
+961000 ekin = 0.0907874101365671 | erot = 0.462887918238158 | epot = -14.9005997454676 | etot = -14.3469244170929
+962000 ekin = 0.0973775005385457 | erot = 0.467099876727764 | epot = -14.9114017943891 | etot = -14.3469244171228
+963000 ekin = 0.106984631240267 | erot = 0.479544852633845 | epot = -14.9334539010682 | etot = -14.3469244171941
+964000 ekin = 0.119063228116239 | erot = 0.499637685324265 | epot = -14.9656253307409 | etot = -14.3469244173004
+965000 ekin = 0.13290370763329 | erot = 0.526401142029998 | epot = -15.0062292670982 | etot = -14.3469244174349
+966000 ekin = 0.147669098230311 | erot = 0.558547890003227 | epot = -15.0531414058229 | etot = -14.3469244175894
+967000 ekin = 0.162439545748145 | erot = 0.594571696537529 | epot = -15.1039356600399 | etot = -14.3469244177542
+968000 ekin = 0.176265662098736 | erot = 0.632845587569698 | epot = -15.1560356675873 | etot = -14.3469244179189
+969000 ekin = 0.188231196538831 | erot = 0.671724777876182 | epot = -15.2068803924873 | etot = -14.3469244180723
+970000 ekin = 0.197523626569828 | erot = 0.709650499290376 | epot = -15.2540985440634 | etot = -14.3469244182032
+971000 ekin = 0.203507869012824 | erot = 0.745247706032374 | epot = -15.2956799933466 | etot = -14.3469244183014
+972000 ekin = 0.205794021324187 | erot = 0.777406308360074 | epot = -15.3301247480442 | etot = -14.3469244183599
+973000 ekin = 0.20428642546428 | erot = 0.805334162794657 | epot = -15.3565450066354 | etot = -14.3469244183764
+974000 ekin = 0.199200607193801 | erot = 0.828572548871449 | epot = -15.3746975744191 | etot = -14.3469244183539
+975000 ekin = 0.191038629040529 | erot = 0.846971910050003 | epot = -15.3849349573914 | etot = -14.3469244183008
+976000 ekin = 0.180522245258954 | erot = 0.860635495507429 | epot = -15.3880821589952 | etot = -14.3469244182288
+977000 ekin = 0.168494575887725 | erot = 0.869847459714024 | epot = -15.3852664537515 | etot = -14.3469244181497
+978000 ekin = 0.155810500494154 | erot = 0.875005971771177 | epot = -15.3777408903385 | etot = -14.3469244180731
+979000 ekin = 0.143239391200046 | erot = 0.876578939883068 | epot = -15.3667427490873 | etot = -14.3469244180042
+980000 ekin = 0.131399416147618 | erot = 0.875091167087154 | epot = -15.3534150011779 | etot = -14.3469244179431
+981000 ekin = 0.120732274240234 | erot = 0.87114067446376 | epot = -15.3387973665904 | etot = -14.3469244178864
+982000 ekin = 0.111515262153655 | erot = 0.865432633057015 | epot = -15.3238723130393 | etot = -14.3469244178286
+983000 ekin = 0.103898567526908 | erot = 0.858814520159807 | epot = -15.3096375054517 | etot = -14.346924417765
+984000 ekin = 0.097952113153233 | erot = 0.852296187052819 | epot = -15.2971727178989 | etot = -14.3469244176928
+985000 ekin = 0.0937078715985593 | erot = 0.847042079566343 | epot = -15.287674368778 | etot = -14.3469244176131
+986000 ekin = 0.0911881938235769 | erot = 0.844327841300272 | epot = -15.2824404526539 | etot = -14.3469244175301
+987000 ekin = 0.090415934740288 | erot = 0.845458478635201 | epot = -15.2827988308276 | etot = -14.3469244174521
+988000 ekin = 0.0914064989705793 | erot = 0.851649854677311 | epot = -15.2899807710379 | etot = -14.34692441739
+989000 ekin = 0.0941450306261093 | erot = 0.863880091642271 | epot = -15.3049495396254 | etot = -14.3469244173571
+990000 ekin = 0.0985542094683683 | erot = 0.882723207435421 | epot = -15.3282018342699 | etot = -14.3469244173661
+991000 ekin = 0.104459912214861 | erot = 0.908184000991107 | epot = -15.3595683306344 | etot = -14.3469244174284
+992000 ekin = 0.111563348114722 | erot = 0.939559694594244 | epot = -15.3980474602596 | etot = -14.3469244175506
+993000 ekin = 0.119428678633508 | erot = 0.975357972505051 | epot = -15.4417110688707 | etot = -14.3469244177322
+994000 ekin = 0.127493851175319 | erot = 1.01330026076467 | epot = -15.4877185299039 | etot = -14.3469244179639
+995000 ekin = 0.135108914164164 | erot = 1.0504313703559 | epot = -15.5324647027476 | etot = -14.3469244182275
+996000 ekin = 0.141600593900097 | erot = 1.08334152565121 | epot = -15.5718665380482 | etot = -14.3469244184969
+997000 ekin = 0.146355428640319 | erot = 1.1084861314887 | epot = -15.6017659788702 | etot = -14.3469244187412
+998000 ekin = 0.148908014822269 | erot = 1.12256656752941 | epot = -15.6183990012816 | etot = -14.3469244189299
+999000 ekin = 0.149017858734409 | erot = 1.12291764562708 | epot = -15.6188599233994 | etot = -14.3469244190379
+1000000 ekin = 0.14671931878607 | erot = 1.10783995952938 | epot = -15.6014836973652 | etot = -14.3469244190498
+ 1000000 0.010868098 -1.5605565 0.00040809395 -1.5454764 -0.0001367197
+Loop time of 31.8656 on 1 procs for 1000000 steps with 10 atoms
+
+Performance: 27113.889 tau/day, 31381.816 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 26.411 | 26.411 | 26.411 | 0.0 | 82.88
+Bond | 0.75401 | 0.75401 | 0.75401 | 0.0 | 2.37
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.27779 | 0.27779 | 0.27779 | 0.0 | 0.87
+Output | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.33
+Modify | 3.8907 | 3.8907 | 3.8907 | 0.0 | 12.21
+Other | | 0.4288 | | | 1.35
+
+Nlocal: 10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 43 ave 43 max 43 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 43
+Ave neighs/atom = 4.3
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:31
diff --git a/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.4 b/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..95202351f86cd3c2cb92e2845ac732d5a02317c2
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex1/log.9Jan17.duplex1.g++.4
@@ -0,0 +1,1161 @@
+LAMMPS (9 Jan 2017)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+dump pos all xyz 1000 traj.${number}.xyz
+dump pos all xyz 1000 traj.1.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.1.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.1.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna_excv, perpetual
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna_stk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna_hbond, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna_xstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna_coaxstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+Memory usage per processor = 11.3883 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.470774 0.036081579 -1.4346924 -6.339694e-06
+1000 ekin = 0.00123404043000365 | erot = 0.00646769534828057 | epot = -14.3546261529315 | etot = -14.3469244171532
+2000 ekin = 0.00488103231438418 | erot = 0.0256317359652292 | epot = -14.3774371854873 | etot = -14.3469244172077
+3000 ekin = 0.0107784207921182 | erot = 0.0567860880176931 | epot = -14.4144889261055 | etot = -14.3469244172957
+4000 ekin = 0.0186647330694943 | erot = 0.0987910824174227 | epot = -14.4643802328998 | etot = -14.3469244174129
+5000 ekin = 0.0281937332726453 | erot = 0.150128945453913 | epot = -14.5252470962797 | etot = -14.3469244175531
+6000 ekin = 0.0389540287183765 | erot = 0.208980749130559 | epot = -14.594859195558 | etot = -14.3469244177091
+7000 ekin = 0.0504935776445542 | erot = 0.27332259804169 | epot = -14.6707405935579 | etot = -14.3469244178717
+8000 ekin = 0.0623480096279611 | erot = 0.341036766689303 | epot = -14.7503091943487 | etot = -14.3469244180314
+9000 ekin = 0.0740710040887826 | erot = 0.410031017537939 | epot = -14.8310264398054 | etot = -14.3469244181786
+10000 ekin = 0.0852642964186592 | erot = 0.478356944261914 | epot = -14.9105456589852 | etot = -14.3469244183047
+11000 ekin = 0.095604366844847 | erot = 0.544316486930014 | epot = -14.9868452721775 | etot = -14.3469244184027
+12000 ekin = 0.104862718572433 | erot = 0.606545379546099 | epot = -15.0583325165871 | etot = -14.3469244184686
+13000 ekin = 0.112917052895016 | erot = 0.664063750094492 | epot = -15.1239052214909 | etot = -14.3469244185014
+14000 ekin = 0.11975167767078 | erot = 0.716287644237287 | epot = -15.1829637404119 | etot = -14.3469244185038
+15000 ekin = 0.125447030990642 | erot = 0.763000600438344 | epot = -15.2353720499103 | etot = -14.3469244184813
+16000 ekin = 0.130159945370998 | erot = 0.804290620116465 | epot = -15.2813749839287 | etot = -14.3469244184413
+17000 ekin = 0.13409777832051 | erot = 0.840463501135837 | epot = -15.3214856978485 | etot = -14.3469244183921
+18000 ekin = 0.137490394359545 | erot = 0.87194705337902 | epot = -15.3563618660801 | etot = -14.3469244183416
+19000 ekin = 0.140564004383328 | erot = 0.899201255045499 | epot = -15.3866896777246 | etot = -14.3469244182958
+20000 ekin = 0.143520118137417 | erot = 0.922646916573257 | epot = -15.4130914529695 | etot = -14.3469244182588
+21000 ekin = 0.146521619263689 | erot = 0.942620746560932 | epot = -15.4360667840567 | etot = -14.3469244182321
+22000 ekin = 0.14968658145971 | erot = 0.959359187063525 | epot = -15.4559701867381 | etot = -14.3469244182148
+23000 ekin = 0.15308921083649 | erot = 0.973008302180101 | epot = -15.4730219312213 | etot = -14.3469244182047
+24000 ekin = 0.15676640680513 | erot = 0.983653267936274 | epot = -15.4873440929397 | etot = -14.3469244181983
+25000 ekin = 0.160727941082233 | erot = 0.991359009621135 | epot = -15.4990113688952 | etot = -14.3469244181918
+26000 ekin = 0.164968131213252 | erot = 0.996213209634392 | epot = -15.5081057590298 | etot = -14.3469244181822
+27000 ekin = 0.169477053936533 | erot = 0.998363931744001 | epot = -15.5147654038475 | etot = -14.3469244181669
+28000 ekin = 0.174249712784246 | erot = 0.998046025054958 | epot = -15.519220155984 | etot = -14.3469244181448
+29000 ekin = 0.179292054685345 | erot = 0.995592823148576 | epot = -15.5218092959498 | etot = -14.3469244181159
+30000 ekin = 0.184623243537573 | erot = 0.991432034188228 | epot = -15.5229796958073 | etot = -14.3469244180815
+31000 ekin = 0.190274080132349 | erot = 0.986066804683638 | epot = -15.5232653028599 | etot = -14.3469244180439
+32000 ekin = 0.196281860728871 | erot = 0.980044515654031 | epot = -15.5232507943892 | etot = -14.3469244180063
+33000 ekin = 0.202682267897948 | erot = 0.973916836372393 | epot = -15.5235235222426 | etot = -14.3469244179722
+34000 ekin = 0.209499093109791 | erot = 0.968194945395099 | epot = -15.5246184564506 | etot = -14.3469244179457
+35000 ekin = 0.216732737850582 | erot = 0.963303779019513 | epot = -15.5269609348002 | etot = -14.3469244179301
+36000 ekin = 0.224348589498709 | erot = 0.959538921642 | epot = -15.5308119290695 | etot = -14.3469244179288
+37000 ekin = 0.232266583995432 | erot = 0.957029576863025 | epot = -15.5362205788028 | etot = -14.3469244179443
+38000 ekin = 0.240353581517992 | erot = 0.955711150174069 | epot = -15.5429891496699 | etot = -14.3469244179778
+39000 ekin = 0.248420545556986 | erot = 0.955311341844724 | epot = -15.5506563054305 | etot = -14.3469244180288
+40000 ekin = 0.256226755069322 | erot = 0.955354002422215 | epot = -15.5585051755865 | etot = -14.346924418095
+41000 ekin = 0.263493079105857 | erot = 0.955184730540891 | epot = -15.5656022278178 | etot = -14.3469244181711
+42000 ekin = 0.269925316181574 | erot = 0.954020512627413 | epot = -15.570870247059 | etot = -14.34692441825
+43000 ekin = 0.275246474814691 | erot = 0.951022062399895 | epot = -15.5731929555376 | etot = -14.346924418323
+44000 ekin = 0.279233784791831 | erot = 0.945382144025302 | epot = -15.5715403471983 | etot = -14.3469244183812
+45000 ekin = 0.28175299485766 | erot = 0.936417479479348 | epot = -15.5650948927544 | etot = -14.3469244184174
+46000 ekin = 0.282780606573822 | erot = 0.923648270602183 | epot = -15.5533532956041 | etot = -14.3469244184281
+47000 ekin = 0.282405718238721 | erot = 0.906850270952932 | epot = -15.5361804076057 | etot = -14.346924418414
+48000 ekin = 0.280807845559827 | erot = 0.886070472362586 | epot = -15.513802736302 | etot = -14.3469244183796
+49000 ekin = 0.278214419282962 | erot = 0.861606978687257 | epot = -15.4867458163022 | etot = -14.346924418332
+50000 ekin = 0.274848825047786 | erot = 0.833962658096228 | epot = -15.4557359014226 | etot = -14.3469244182786
+51000 ekin = 0.270883510299855 | erot = 0.803786884905298 | epot = -15.4215948134305 | etot = -14.3469244182253
+52000 ekin = 0.266410893205581 | erot = 0.771818557119122 | epot = -15.3851538685003 | etot = -14.3469244181756
+53000 ekin = 0.261438289382035 | erot = 0.738838073970469 | epot = -15.3472007814828 | etot = -14.3469244181303
+54000 ekin = 0.255904846941129 | erot = 0.705629402069355 | epot = -15.3084586670996 | etot = -14.3469244180891
+55000 ekin = 0.249712112700554 | erot = 0.672948862711048 | epot = -15.2695853934631 | etot = -14.3469244180515
+56000 ekin = 0.242757538912928 | erot = 0.641496217527329 | epot = -15.2311781744574 | etot = -14.3469244180172
+57000 ekin = 0.234961973465558 | erot = 0.611885445733334 | epot = -15.1937718371858 | etot = -14.3469244179869
+58000 ekin = 0.22628627020646 | erot = 0.584615615750105 | epot = -15.1578263039187 | etot = -14.3469244179622
+59000 ekin = 0.21673648315869 | erot = 0.560044795395362 | epot = -15.1237056964988 | etot = -14.3469244179447
+60000 ekin = 0.206360166542632 | erot = 0.538371109118494 | epot = -15.091655693597 | etot = -14.3469244179359
+61000 ekin = 0.195237606252724 | erot = 0.519624794125644 | epot = -15.0617868183146 | etot = -14.3469244179362
+62000 ekin = 0.183471669857403 | erot = 0.503673910761801 | epot = -15.0340699985643 | etot = -14.3469244179451
+63000 ekin = 0.171179019680616 | erot = 0.490244778709443 | epot = -15.0083482163508 | etot = -14.3469244179608
+64000 ekin = 0.158484259648787 | erot = 0.478956570019081 | epot = -14.9843652476482 | etot = -14.3469244179803
+65000 ekin = 0.145517515956168 | erot = 0.469367861473573 | epot = -14.9618097954302 | etot = -14.3469244180005
+66000 ekin = 0.132415098680239 | erot = 0.46103128829753 | epot = -14.9403708049947 | etot = -14.3469244180169
+67000 ekin = 0.11932225645251 | erot = 0.453550794382475 | epot = -14.9197974688612 | etot = -14.3469244180262
+68000 ekin = 0.106396607031688 | erot = 0.446634606034994 | epot = -14.8999556310917 | etot = -14.346924418025
+69000 ekin = 0.0938106286850512 | erot = 0.440136436217475 | epot = -14.8808714829144 | etot = -14.3469244180119
+70000 ekin = 0.0817516858551558 | erot = 0.434078064983203 | epot = -14.8627541688253 | etot = -14.3469244179869
+71000 ekin = 0.0704184772976744 | erot = 0.42864864239529 | epot = -14.8459915376449 | etot = -14.346924417952
+72000 ekin = 0.0600135092877616 | erot = 0.424179693924699 | epot = -14.8311176211233 | etot = -14.3469244179109
+73000 ekin = 0.0507320919398579 | erot = 0.421099231239056 | epot = -14.8187557410474 | etot = -14.3469244178685
+74000 ekin = 0.0427492367070142 | erot = 0.419872548831845 | epot = -14.8095462033685 | etot = -14.3469244178296
+75000 ekin = 0.0362064753376254 | erot = 0.420940100533342 | epot = -14.8040709936696 | etot = -14.3469244177986
+76000 ekin = 0.031200845402705 | erot = 0.424663469952549 | epot = -14.8027887331339 | etot = -14.3469244177787
+77000 ekin = 0.0277780161929037 | erot = 0.431288621897364 | epot = -14.805991055861 | etot = -14.3469244177707
+78000 ekin = 0.0259308090778664 | erot = 0.440931760484628 | epot = -14.8137869873363 | etot = -14.3469244177738
+79000 ekin = 0.0256033592009544 | erot = 0.453588172987341 | epot = -14.8261159499739 | etot = -14.3469244177856
+80000 ekin = 0.026700099787601 | erot = 0.469159606149302 | epot = -14.8427841237398 | etot = -14.3469244178029
+81000 ekin = 0.0290978635466925 | erot = 0.487492119370509 | epot = -14.8635144007394 | etot = -14.3469244178222
+82000 ekin = 0.0326588747270201 | erot = 0.508414736692821 | epot = -14.8879980292606 | etot = -14.3469244178407
+83000 ekin = 0.0372423456347555 | erot = 0.531769801296241 | epot = -14.915936564788 | etot = -14.346924417857
+84000 ekin = 0.0427127799949758 | erot = 0.557428411926484 | epot = -14.9470656097924 | etot = -14.346924417871
+85000 ekin = 0.0489438131784506 | erot = 0.585287975087177 | epot = -14.9811562061496 | etot = -14.346924417884
+86000 ekin = 0.0558173152533001 | erot = 0.615252841833079 | epot = -15.0179945749849 | etot = -14.3469244178985
+87000 ekin = 0.0632183618883197 | erot = 0.647202375750971 | epot = -15.0573451555569 | etot = -14.3469244179176
+88000 ekin = 0.0710273854247022 | erot = 0.680953032446568 | epot = -15.0989048358156 | etot = -14.3469244179443
+89000 ekin = 0.0791112586419468 | erot = 0.716221873749744 | epot = -15.1422575503726 | etot = -14.3469244179809
+90000 ekin = 0.0873152085268795 | erot = 0.752598463657342 | epot = -15.1868380902128 | etot = -14.3469244180286
+91000 ekin = 0.0954573324956859 | erot = 0.78953058821829 | epot = -15.2319123388014 | etot = -14.3469244180874
+92000 ekin = 0.103327150700644 | erot = 0.826327092039745 | epot = -15.276578660896 | etot = -14.3469244181556
+93000 ekin = 0.110689136752257 | erot = 0.862178705487252 | epot = -15.3197922604698 | etot = -14.3469244182303
+94000 ekin = 0.117291578066764 | erot = 0.896195363869982 | epot = -15.3604113602439 | etot = -14.3469244183071
+95000 ekin = 0.122880468680419 | erot = 0.927456441292055 | epot = -15.3972613283535 | etot = -14.346924418381
+96000 ekin = 0.127217473709643 | erot = 0.955068736782137 | epot = -15.4292106289386 | etot = -14.3469244184468
+97000 ekin = 0.130100379772118 | erot = 0.978226121602516 | epot = -15.4552509198741 | etot = -14.3469244184995
+98000 ekin = 0.13138393271232 | erot = 0.996264599029464 | epot = -15.4745729502767 | etot = -14.3469244185349
+99000 ekin = 0.130998649090488 | erot = 1.00870717311803 | epot = -15.4866302407587 | etot = -14.3469244185502
+100000 ekin = 0.128965150807872 | erot = 1.01529428134727 | epot = -15.4911838506991 | etot = -14.3469244185439
+101000 ekin = 0.125401859528391 | erot = 1.01599739389994 | epot = -15.4883236719448 | etot = -14.3469244185165
+102000 ekin = 0.120524490968256 | erot = 1.01101539643629 | epot = -15.4784643058743 | etot = -14.3469244184697
+103000 ekin = 0.114636640436276 | erot = 1.00075521044114 | epot = -15.4623162692845 | etot = -14.3469244184071
+104000 ekin = 0.108111737641444 | erot = 0.985799498674964 | epot = -15.4408356546492 | etot = -14.3469244183328
+105000 ekin = 0.10136764352963 | erot = 0.966865132757252 | epot = -15.4151571945389 | etot = -14.3469244182521
+106000 ekin = 0.0948360520770502 | erot = 0.944756404063549 | epot = -15.3865168743107 | etot = -14.3469244181701
+107000 ekin = 0.0889295617373967 | erot = 0.920316885066798 | epot = -15.3561708648962 | etot = -14.346924418092
+108000 ekin = 0.0840097342821323 | erot = 0.894383565829381 | epot = -15.3253177181336 | etot = -14.3469244180221
+109000 ekin = 0.080359609073487 | erot = 0.867746512575616 | epot = -15.295030539613 | etot = -14.3469244179639
+110000 ekin = 0.0781639282664606 | erot = 0.841116839578551 | epot = -15.2662051857644 | etot = -14.3469244179194
+111000 ekin = 0.0774996945816944 | erot = 0.81510518714742 | epot = -15.2395292996182 | etot = -14.3469244178891
+112000 ekin = 0.0783386033286926 | erot = 0.790212063219724 | epot = -15.2154750844202 | etot = -14.3469244178717
+113000 ekin = 0.0805614180431872 | erot = 0.766830277848294 | epot = -15.1943161137565 | etot = -14.346924417865
+114000 ekin = 0.0839826608244327 | erot = 0.745258316399579 | epot = -15.1761653950893 | etot = -14.3469244178652
+115000 ekin = 0.0883823413954224 | erot = 0.725722015676642 | epot = -15.1610287749406 | etot = -14.3469244178685
+116000 ekin = 0.0935401900942639 | erot = 0.708400589277064 | epot = -15.1488651972423 | etot = -14.3469244178709
+117000 ekin = 0.0992672951902352 | erot = 0.69345220365674 | epot = -15.1396439167164 | etot = -14.3469244178695
+118000 ekin = 0.105430348537128 | erot = 0.681034201752765 | epot = -15.1333889681523 | etot = -14.3469244178624
+119000 ekin = 0.111964851647395 | erot = 0.671313834893598 | epot = -15.1302031043907 | etot = -14.3469244178497
+120000 ekin = 0.118875402368638 | erot = 0.664466919968442 | epot = -15.1302667401704 | etot = -14.3469244178333
+121000 ekin = 0.126223212899477 | erot = 0.660663907354351 | epot = -15.1338115380699 | etot = -14.3469244178161
+122000 ekin = 0.134102920759081 | erot = 0.660045017709578 | epot = -15.141072356271 | etot = -14.3469244178023
+123000 ekin = 0.142612242098208 | erot = 0.662687969911677 | epot = -15.1522246298064 | etot = -14.3469244177965
+124000 ekin = 0.151818914129241 | erot = 0.668573079277205 | epot = -15.1673164112092 | etot = -14.3469244178027
+125000 ekin = 0.161729646791241 | erot = 0.677551030895334 | epot = -15.1862050955109 | etot = -14.3469244178244
+126000 ekin = 0.172265506974728 | erot = 0.689318463788727 | epot = -15.2085083886267 | etot = -14.3469244178632
+127000 ekin = 0.183247377914629 | erot = 0.703405763376638 | epot = -15.2335775592108 | etot = -14.3469244179195
+128000 ekin = 0.194393957210748 | erot = 0.719180285707498 | epot = -15.2604986609093 | etot = -14.346924417991
+129000 ekin = 0.205333266529445 | erot = 0.735866719659282 | epot = -15.2881244042627 | etot = -14.346924418074
+130000 ekin = 0.215626961293101 | erot = 0.752584490474622 | epot = -15.3151358699305 | etot = -14.3469244181627
+131000 ekin = 0.224805024717636 | erot = 0.768400094063059 | epot = -15.3401295370313 | etot = -14.3469244182506
+132000 ekin = 0.232406943199014 | erot = 0.782390181580329 | epot = -15.3617215431096 | etot = -14.3469244183303
+133000 ekin = 0.238024448805422 | erot = 0.79370935837456 | epot = -15.3786582255751 | etot = -14.3469244183951
+134000 ekin = 0.241340594709421 | erot = 0.801655381059713 | epot = -15.3899203942087 | etot = -14.3469244184395
+135000 ekin = 0.242160399407805 | erot = 0.805724092775546 | epot = -15.3948089106432 | etot = -14.3469244184598
+136000 ekin = 0.24042949365421 | erot = 0.805647267341026 | epot = -15.39300117945 | etot = -14.3469244184548
+137000 ekin = 0.236238913518116 | erot = 0.801408541769446 | epot = -15.384571873713 | etot = -14.3469244184254
+138000 ekin = 0.229816086606164 | erot = 0.793235527468071 | epot = -15.3699760324493 | etot = -14.3469244183751
+139000 ekin = 0.221503819194827 | erot = 0.78156949131936 | epot = -15.3499977288232 | etot = -14.346924418309
+140000 ekin = 0.211730430934827 | erot = 0.767017063025087 | epot = -15.3256719121931 | etot = -14.3469244182332
+141000 ekin = 0.200974932220036 | erot = 0.750290675279482 | epot = -15.2981900256536 | etot = -14.3469244181541
+142000 ekin = 0.189731256442586 | erot = 0.732145490353914 | epot = -15.2688011648741 | etot = -14.3469244180776
+143000 ekin = 0.178475119462117 | erot = 0.713320299083653 | epot = -15.2387198365543 | etot = -14.3469244180086
+144000 ekin = 0.167636238087084 | erot = 0.694488466735105 | epot = -15.2090491227722 | etot = -14.3469244179501
+145000 ekin = 0.157577594258338 | erot = 0.67622282910903 | epot = -15.180724841272 | etot = -14.3469244179046
+146000 ekin = 0.148582375291105 | erot = 0.658975995268355 | epot = -15.1544827884319 | etot = -14.3469244178724
+147000 ekin = 0.140848309228238 | erot = 0.643075252452804 | epot = -15.130847979534 | etot = -14.3469244178529
+148000 ekin = 0.134488446587477 | erot = 0.628729540418468 | epot = -15.1101424048505 | etot = -14.3469244178446
+149000 ekin = 0.129537051501594 | erot = 0.616044950328291 | epot = -15.0925064196754 | etot = -14.3469244178456
+150000 ekin = 0.12595913873915 | erot = 0.605044928792598 | epot = -15.0779284853856 | etot = -14.3469244178538
+151000 ekin = 0.123662274042317 | erot = 0.59569172363118 | epot = -15.0662784155407 | etot = -14.3469244178672
+152000 ekin = 0.122509471621147 | erot = 0.58790640719992 | epot = -15.0573402967051 | etot = -14.346924417884
+153000 ekin = 0.12233230079531 | erot = 0.581585835431296 | epot = -15.0508425541292 | etot = -14.3469244179026
+154000 ekin = 0.122943589368054 | erot = 0.576615930511191 | epot = -15.0464839378011 | etot = -14.3469244179218
+155000 ekin = 0.124149336055241 | erot = 0.572881529260566 | epot = -15.0439552832562 | etot = -14.3469244179404
+156000 ekin = 0.125759589442753 | erot = 0.570273587798278 | epot = -15.0429575951987 | etot = -14.3469244179576
+157000 ekin = 0.127598108927091 | erot = 0.568694714533341 | epot = -15.043217241433 | etot = -14.3469244179726
+158000 ekin = 0.129510607123094 | erot = 0.568063834298984 | epot = -15.0444988594066 | etot = -14.3469244179846
+159000 ekin = 0.131371314218349 | erot = 0.568320358748829 | epot = -15.0466160909602 | etot = -14.346924417993
+160000 ekin = 0.133087544736952 | erot = 0.569427702612288 | epot = -15.0494396653469 | etot = -14.3469244179977
+161000 ekin = 0.134601929432728 | erot = 0.571375516661422 | epot = -15.0529018640924 | etot = -14.3469244179983
+162000 ekin = 0.135892032880163 | erot = 0.574179759386102 | epot = -15.0569962102616 | etot = -14.3469244179953
+163000 ekin = 0.136967224570094 | erot = 0.57787978805252 | epot = -15.061771430612 | etot = -14.3469244179894
+164000 ekin = 0.13786289760786 | erot = 0.582532011283687 | epot = -15.0673193268732 | etot = -14.3469244179816
+165000 ekin = 0.138632402200182 | erot = 0.588200214167565 | epot = -15.0737570343411 | etot = -14.3469244179734
+166000 ekin = 0.139337335455761 | erot = 0.594943289031195 | epot = -15.0812050424532 | etot = -14.3469244179662
+167000 ekin = 0.140037057919394 | erot = 0.602801618607647 | epot = -15.0897630944887 | etot = -14.3469244179616
+168000 ekin = 0.140778454308629 | erot = 0.611783644916474 | epot = -15.0994865171861 | etot = -14.346924417961
+169000 ekin = 0.141587001839655 | erot = 0.621854173570635 | epot = -15.1103655933756 | etot = -14.3469244179653
+170000 ekin = 0.142460152251203 | erot = 0.632925743647086 | epot = -15.1223103138735 | etot = -14.3469244179752
+171000 ekin = 0.143363882131634 | erot = 0.644854023942016 | epot = -15.1351423240643 | etot = -14.3469244179906
+172000 ekin = 0.144233030744514 | erot = 0.657437775045846 | epot = -15.1485952238012 | etot = -14.3469244180109
+173000 ekin = 0.144975728293165 | erot = 0.670423513807605 | epot = -15.1623236601357 | etot = -14.346924418035
+174000 ekin = 0.145481814200012 | erot = 0.683514654760419 | epot = -15.1759208870217 | etot = -14.3469244180612
+175000 ekin = 0.145634648303425 | erot = 0.696384561194766 | epot = -15.1889436275861 | etot = -14.3469244180879
+176000 ekin = 0.145325144361933 | erot = 0.708692584291768 | epot = -15.2009421467662 | etot = -14.3469244181125
+177000 ekin = 0.144466274546508 | erot = 0.720101804274129 | epot = -15.211492496954 | etot = -14.3469244181333
+178000 ekin = 0.14300585124243 | erot = 0.730296889141967 | epot = -15.2202271585332 | etot = -14.3469244181489
+179000 ekin = 0.140935300194985 | erot = 0.739000407696366 | epot = -15.2268601260494 | etot = -14.346924418158
+180000 ekin = 0.138292609813139 | erot = 0.745986249446627 | epot = -15.2312032774204 | etot = -14.3469244181606
+181000 ekin = 0.135158769611169 | erot = 0.751089601136254 | epot = -15.2331727889044 | etot = -14.346924418157
+182000 ekin = 0.131648640464935 | erot = 0.754214085112642 | epot = -15.2327871437253 | etot = -14.3469244181477
+183000 ekin = 0.127898867198912 | erot = 0.755337794117751 | epot = -15.23016107945 | etot = -14.3469244181334
+184000 ekin = 0.124056482430102 | erot = 0.754520503106767 | epot = -15.2255014036508 | etot = -14.346924418114
+185000 ekin = 0.120271667011156 | erot = 0.751913811081376 | epot = -15.2191098961811 | etot = -14.3469244180886
+186000 ekin = 0.116696554556081 | erot = 0.747774241483154 | epot = -15.2113952140951 | etot = -14.3469244180558
+187000 ekin = 0.113489448903158 | erot = 0.742476846655459 | epot = -15.202890713573 | etot = -14.3469244180144
+188000 ekin = 0.110821332975475 | erot = 0.736524551914545 | epot = -15.1942703028539 | etot = -14.3469244179639
+189000 ekin = 0.108880144176892 | erot = 0.730547399026615 | epot = -15.1863519611085 | etot = -14.346924417905
+190000 ekin = 0.107868600893951 | erot = 0.725286687536306 | epot = -15.1800797062705 | etot = -14.3469244178403
+191000 ekin = 0.107993267633847 | erot = 0.721561685860666 | epot = -15.1764793712688 | etot = -14.3469244177743
+192000 ekin = 0.109445262889401 | erot = 0.7202202454126 | epot = -15.1765899260145 | etot = -14.3469244177125
+193000 ekin = 0.11237551460274 | erot = 0.722078075881102 | epot = -15.1813780081445 | etot = -14.3469244176607
+194000 ekin = 0.116868951421365 | erot = 0.727853590562114 | epot = -15.1916469596078 | etot = -14.3469244176244
+195000 ekin = 0.12292219311761 | erot = 0.738105672580308 | epot = -15.207952283306 | etot = -14.3469244176081
+196000 ekin = 0.130428383279253 | erot = 0.753180681677054 | epot = -15.2305334825712 | etot = -14.3469244176149
+197000 ekin = 0.139171292497964 | erot = 0.773173174615024 | epot = -15.2592688847582 | etot = -14.3469244176453
+198000 ekin = 0.148829238623989 | erot = 0.797902862703875 | epot = -15.2936565190273 | etot = -14.3469244176995
+199000 ekin = 0.158988095856006 | erot = 0.826908762007507 | epot = -15.3328212756392 | etot = -14.3469244177757
+200000 ekin = 0.169161854703615 | erot = 0.859460458356501 | epot = -15.37554673093 | etot = -14.3469244178698
+201000 ekin = 0.178818824911092 | erot = 0.894585786344897 | epot = -15.4203290292336 | etot = -14.3469244179776
+202000 ekin = 0.187411509893493 | erot = 0.931113743645722 | epot = -15.4654496716328 | etot = -14.3469244180936
+203000 ekin = 0.194408261211436 | erot = 0.96773086590764 | epot = -15.5090635453303 | etot = -14.3469244182113
+204000 ekin = 0.199324913003204 | erot = 1.00304842082949 | epot = -15.5492977521568 | etot = -14.3469244183241
+205000 ekin = 0.20175463273577 | erot = 1.03567665960416 | epot = -15.5843557107658 | etot = -14.3469244184258
+206000 ekin = 0.201394214554607 | erot = 1.06430117948663 | epot = -15.6126198125515 | etot = -14.3469244185103
+207000 ekin = 0.198065053662425 | erot = 1.0877555155802 | epot = -15.6327449878152 | etot = -14.3469244185725
+208000 ekin = 0.19172717085976 | erot = 1.10508373498008 | epot = -15.6437353244491 | etot = -14.3469244186092
+209000 ekin = 0.182484987831405 | erot = 1.11558730817929 | epot = -15.6449967146294 | etot = -14.3469244186187
+210000 ekin = 0.170584116509863 | erot = 1.11885195150562 | epot = -15.6363604866171 | etot = -14.3469244186016
+211000 ekin = 0.156399178670882 | erot = 1.11475230870696 | epot = -15.618075905938 | etot = -14.3469244185602
+212000 ekin = 0.140413507177797 | erot = 1.10343490510314 | epot = -15.5907728307794 | etot = -14.3469244184985
+213000 ekin = 0.123192353499742 | erot = 1.08528229414994 | epot = -15.5553990660712 | etot = -14.3469244184215
+214000 ekin = 0.105351798911505 | erot = 1.06086328002846 | epot = -15.5131394972752 | etot = -14.3469244183352
+215000 ekin = 0.087525847187742 | erot = 1.03087524052708 | epot = -15.4653255059601 | etot = -14.3469244182453
+216000 ekin = 0.0703341422469863 | erot = 0.99608479851925 | epot = -15.4133433589236 | etot = -14.3469244181573
+217000 ekin = 0.0543524514262112 | erot = 0.957272505499344 | epot = -15.3585493750014 | etot = -14.3469244180759
+218000 ekin = 0.0400875771202316 | erot = 0.915186052486271 | epot = -15.3021980476108 | etot = -14.3469244180043
+219000 ekin = 0.0279578141451796 | erot = 0.870505104695082 | epot = -15.245387336785 | etot = -14.3469244179448
+220000 ekin = 0.0182795490713742 | erot = 0.82381942177207 | epot = -15.189023388742 | etot = -14.3469244178986
+221000 ekin = 0.0112601570744121 | erot = 0.775620639080215 | epot = -15.1338052140199 | etot = -14.3469244178653
+222000 ekin = 0.0069970072000326 | erot = 0.726307006967172 | epot = -15.0802284320109 | etot = -14.3469244178437
+223000 ekin = 0.00548212108499138 | erot = 0.67619949128382 | epot = -15.0286060302004 | etot = -14.3469244178315
+224000 ekin = 0.00661180868746899 | erot = 0.625566869690608 | epot = -14.9791030962043 | etot = -14.3469244178262
+225000 ekin = 0.0102003943804462 | erot = 0.574656769785776 | epot = -14.9317815819906 | etot = -14.3469244178243
+226000 ekin = 0.0159969329647967 | erot = 0.523729000599162 | epot = -14.8866503513868 | etot = -14.3469244178228
+227000 ekin = 0.0237036120270006 | erot = 0.47308711995178 | epot = -14.8437151497976 | etot = -14.3469244178188
+228000 ekin = 0.0329943892300992 | erot = 0.423104109952102 | epot = -14.8030229169923 | etot = -14.3469244178101
+229000 ekin = 0.043532384489759 | erot = 0.374238789521505 | epot = -14.7646955917947 | etot = -14.3469244177834
+230000 ekin = 0.0549846996017909 | erot = 0.327088540463931 | epot = -14.728997657831 | etot = -14.3469244177653
+231000 ekin = 0.0670337028793485 | erot = 0.282290069223522 | epot = -14.6962481898447 | etot = -14.3469244177418
+232000 ekin = 0.0793843425262336 | erot = 0.240494044164966 | epot = -14.666802804406 | etot = -14.3469244177148
+233000 ekin = 0.091767698321362 | erot = 0.20238190579518 | epot = -14.6410740218031 | etot = -14.3469244176866
+234000 ekin = 0.103941598910294 | erot = 0.168629032074333 | epot = -14.6194950486443 | etot = -14.3469244176596
+235000 ekin = 0.115689568698891 | erot = 0.139867765946719 | epot = -14.6024817522817 | etot = -14.3469244176361
+236000 ekin = 0.126819525544474 | erot = 0.116655377218795 | epot = -14.5903993203807 | etot = -14.3469244176175
+237000 ekin = 0.137163486711336 | erot = 0.0994509299627357 | epot = -14.5835388342786 | etot = -14.3469244176046
+238000 ekin = 0.14657909523235 | erot = 0.0886032263547878 | epot = -14.5821067391842 | etot = -14.3469244175971
+239000 ekin = 0.154953158399578 | erot = 0.0843498739388061 | epot = -14.5862274499324 | etot = -14.346924417594
+240000 ekin = 0.162206737446882 | erot = 0.086825494575461 | epot = -14.5959566496165 | etot = -14.3469244175942
+241000 ekin = 0.168300783845032 | erot = 0.0960755261702644 | epot = -14.6113007276114 | etot = -14.3469244175961
+242000 ekin = 0.17324099030599 | erot = 0.11207120903629 | epot = -14.6322366169412 | etot = -14.3469244175989
+243000 ekin = 0.177080468694147 | erot = 0.134721296840674 | epot = -14.6587261831372 | etot = -14.3469244176024
+244000 ekin = 0.179919083455385 | erot = 0.163876751134198 | epot = -14.6907202521966 | etot = -14.346924417607
+245000 ekin = 0.181898714844236 | erot = 0.199326031896788 | epot = -14.7281491643552 | etot = -14.3469244176142
+246000 ekin = 0.183194329511746 | erot = 0.240780388925736 | epot = -14.7708991360638 | etot = -14.3469244176263
+247000 ekin = 0.184001410226386 | erot = 0.287850567032353 | epot = -14.8187763949051 | etot = -14.3469244176463
+248000 ekin = 0.184520948098484 | erot = 0.340018324028427 | epot = -14.8714636898039 | etot = -14.346924417677
+249000 ekin = 0.184943736385461 | erot = 0.396582426475116 | epot = -14.9284505805861 | etot = -14.3469244177255
+250000 ekin = 0.18543605140035 | erot = 0.456587972941123 | epot = -14.9889484421282 | etot = -14.3469244177868
+251000 ekin = 0.186128718559154 | erot = 0.518942837441815 | epot = -15.0519959738636 | etot = -14.3469244178627
+252000 ekin = 0.187111313503627 | erot = 0.582379742823347 | epot = -15.1164154742782 | etot = -14.3469244179512
+253000 ekin = 0.188432607441429 | erot = 0.645484497013702 | epot = -15.1808415225033 | etot = -14.3469244180482
+254000 ekin = 0.190107362722567 | erot = 0.706753142511061 | epot = -15.2437849233813 | etot = -14.3469244181477
+255000 ekin = 0.192128534986424 | erot = 0.764670265465508 | epot = -15.3037232186947 | etot = -14.3469244182428
+256000 ekin = 0.194482962719924 | erot = 0.817802046877641 | epot = -15.3592094279235 | etot = -14.3469244183259
+257000 ekin = 0.19716794898386 | erot = 0.864894534887811 | epot = -15.4089869022619 | etot = -14.3469244183902
+258000 ekin = 0.200205919115155 | erot = 0.904965862562028 | epot = -15.4520962001072 | etot = -14.34692441843
+259000 ekin = 0.203654623485628 | erot = 0.937381181891502 | epot = -15.487960223819 | etot = -14.3469244184418
+260000 ekin = 0.20761107566068 | erot = 0.961900990226843 | epot = -15.5164364843123 | etot = -14.3469244184248
+261000 ekin = 0.212208404836245 | erot = 0.978696925543805 | epot = -15.5378297487608 | etot = -14.3469244183807
+262000 ekin = 0.217605843598214 | erot = 0.988333316792658 | epot = -15.5528635787047 | etot = -14.3469244183139
+263000 ekin = 0.223972971880616 | erot = 0.991716984776202 | epot = -15.562614374887 | etot = -14.3469244182302
+264000 ekin = 0.231469965457442 | erot = 0.99002127650112 | epot = -15.5684156600958 | etot = -14.3469244181372
+265000 ekin = 0.240225907831824 | erot = 0.98459261120727 | epot = -15.5717429370816 | etot = -14.3469244180425
+266000 ekin = 0.250317249187297 | erot = 0.976848764489358 | epot = -15.5740904316307 | etot = -14.346924417954
+267000 ekin = 0.261748313487931 | erot = 0.968177847602818 | epot = -15.5768505789695 | etot = -14.3469244178787
+268000 ekin = 0.274435457065711 | erot = 0.959845769714572 | epot = -15.5812056446025 | etot = -14.3469244178222
+269000 ekin = 0.288196148476158 | erot = 0.952918289543689 | epot = -15.5880388558084 | etot = -14.3469244177886
+270000 ekin = 0.302743921477915 | erot = 0.948201926296684 | epot = -15.5978702655543 | etot = -14.3469244177797
+271000 ekin = 0.317689870277041 | erot = 0.946206267740527 | epot = -15.6108205558141 | etot = -14.3469244177965
+272000 ekin = 0.332551100183234 | erot = 0.94712872230108 | epot = -15.6266042403218 | etot = -14.3469244178375
+273000 ekin = 0.346766288970364 | erot = 0.950861532558352 | epot = -15.6445522394284 | etot = -14.3469244178997
+274000 ekin = 0.359718215703496 | erot = 0.957019832399516 | epot = -15.6636624660817 | etot = -14.3469244179786
+275000 ekin = 0.370762736490817 | erot = 0.964988576277914 | epot = -15.6826757308368 | etot = -14.3469244180681
+276000 ekin = 0.379263205122138 | erot = 0.973985183870135 | epot = -15.7001728071534 | etot = -14.3469244181612
+277000 ekin = 0.384628750774433 | erot = 0.983133661064032 | epot = -15.7146868300886 | etot = -14.3469244182502
+278000 ekin = 0.38635417186984 | erot = 0.991544799570618 | epot = -15.7248233897679 | etot = -14.3469244183275
+279000 ekin = 0.384058566218627 | erot = 0.998395955142427 | epot = -15.7293789397474 | etot = -14.3469244183863
+280000 ekin = 0.377519316876502 | erot = 1.00300310087099 | epot = -15.7274468361689 | etot = -14.3469244184214
+281000 ekin = 0.366697841433104 | erot = 1.00487766031515 | epot = -15.7184999201777 | etot = -14.3469244184295
+282000 ekin = 0.35175373480135 | erot = 1.00376134866486 | epot = -15.702439501876 | etot = -14.3469244184098
+283000 ekin = 0.333044686785149 | erot = 0.999634074438621 | epot = -15.6796031795884 | etot = -14.3469244183646
+284000 ekin = 0.311110835095049 | erot = 0.992692842981148 | epot = -15.6507280963751 | etot = -14.3469244182989
+285000 ekin = 0.28664389770127 | erot = 0.98330324152212 | epot = -15.6168715574432 | etot = -14.3469244182198
+286000 ekin = 0.260443272820872 | erot = 0.971928909844994 | epot = -15.5792966008019 | etot = -14.346924418136
+287000 ekin = 0.233362985260958 | erot = 0.959047720358904 | epot = -15.5393351236765 | etot = -14.3469244180567
+288000 ekin = 0.206254582956926 | erot = 0.945065571514886 | epot = -15.498244572462 | etot = -14.3469244179902
+289000 ekin = 0.179911621842741 | erot = 0.930239332266537 | epot = -15.4570753720528 | etot = -14.3469244179435
+290000 ekin = 0.155021138362373 | erot = 0.914619479262894 | epot = -15.4165650355459 | etot = -14.3469244179207
+291000 ekin = 0.132126569754132 | erot = 0.898020566318659 | epot = -15.3770715539958 | etot = -14.346924417923
+292000 ekin = 0.11160513561979 | erot = 0.880024280233365 | epot = -15.338553833802 | etot = -14.3469244179488
+293000 ekin = 0.0936609897915551 | erot = 0.860015951953641 | epot = -15.3006013597383 | etot = -14.3469244179931
+294000 ekin = 0.078333731089033 | erot = 0.83725144971501 | epot = -15.2625095988528 | etot = -14.3469244180488
+295000 ekin = 0.0655203175713313 | erot = 0.810947750465965 | epot = -15.2233924861444 | etot = -14.3469244181072
+296000 ekin = 0.0550071927580691 | erot = 0.780387490845574 | epot = -15.1823191017627 | etot = -14.3469244181591
+297000 ekin = 0.0465085863267901 | erot = 0.745025755750535 | epot = -15.1384587602731 | etot = -14.3469244181958
+298000 ekin = 0.0397065475332905 | erot = 0.704586582029317 | epot = -15.0912175477729 | etot = -14.3469244182103
+299000 ekin = 0.0342883370124301 | erot = 0.659137382267064 | epot = -15.0403501374773 | etot = -14.3469244181978
+300000 ekin = 0.029977343458988 | erot = 0.609131804318732 | epot = -14.9860335659345 | etot = -14.3469244181568
+301000 ekin = 0.0265546618556243 | erot = 0.555415244381558 | epot = -14.9288943243258 | etot = -14.3469244180886
+302000 ekin = 0.0238697636333948 | erot = 0.499191833434134 | epot = -14.8699860150653 | etot = -14.3469244179978
+303000 ekin = 0.0218401387585304 | erot = 0.441956495043856 | epot = -14.8107210516933 | etot = -14.3469244178909
+304000 ekin = 0.0204411881878426 | erot = 0.38539983036324 | epot = -14.7527654363275 | etot = -14.3469244177764
+305000 ekin = 0.019688787446258 | erot = 0.331296454875947 | epot = -14.6979096599851 | etot = -14.3469244176629
+306000 ekin = 0.0196176721990912 | erot = 0.281388618745339 | epot = -14.6479307085034 | etot = -14.3469244175589
+307000 ekin = 0.0202590424120966 | erot = 0.237276486946556 | epot = -14.6044599468302 | etot = -14.3469244174716
+308000 ekin = 0.0216205647187592 | erot = 0.200324662959024 | epot = -14.5688696450839 | etot = -14.3469244174062
+309000 ekin = 0.0236713711265534 | erot = 0.171591928035279 | epot = -14.5421877165277 | etot = -14.3469244173659
+310000 ekin = 0.0263338442239052 | erot = 0.151788273309514 | epot = -14.5250465348849 | etot = -14.3469244173515
+311000 ekin = 0.0294830814033787 | erot = 0.141260535981548 | epot = -14.5176680347467 | etot = -14.3469244173618
+312000 ekin = 0.0329540477480987 | erot = 0.140005529333598 | epot = -14.5198839944755 | etot = -14.3469244173939
+313000 ekin = 0.0365556188051298 | erot = 0.1477075115921 | epot = -14.5311875478395 | etot = -14.3469244174422
+314000 ekin = 0.0400900027506355 | erot = 0.163795096430285 | epot = -14.5508095166824 | etot = -14.3469244175015
+315000 ekin = 0.0433754230731607 | erot = 0.187511194421528 | epot = -14.5778110350602 | etot = -14.3469244175655
+316000 ekin = 0.0462694556163918 | erot = 0.217988313741769 | epot = -14.6111821869864 | etot = -14.3469244176282
+317000 ekin = 0.0486900971833615 | erot = 0.254320714499577 | epot = -14.6499352293677 | etot = -14.3469244176848
+318000 ekin = 0.0506315825879253 | erot = 0.295624815280852 | epot = -14.693180815601 | etot = -14.3469244177322
+319000 ekin = 0.0521722660281369 | erot = 0.341080249259691 | epot = -14.7401769330572 | etot = -14.3469244177693
+320000 ekin = 0.0534726197766101 | erot = 0.389946308587216 | epot = -14.7903433461615 | etot = -14.3469244177977
+321000 ekin = 0.0547625804711705 | erot = 0.441552166219615 | epot = -14.8432391645116 | etot = -14.3469244178209
+322000 ekin = 0.0563189747621188 | erot = 0.495263787068521 | epot = -14.8985071796745 | etot = -14.3469244178439
+323000 ekin = 0.0584353443438297 | erot = 0.550435002215879 | epot = -14.9557947644318 | etot = -14.3469244178721
+324000 ekin = 0.0613878562175203 | erot = 0.606353770745899 | epot = -15.0146660448742 | etot = -14.3469244179108
+325000 ekin = 0.0654018366778012 | erot = 0.662196244891895 | epot = -15.074522499533 | etot = -14.3469244179634
+326000 ekin = 0.0706236246849455 | erot = 0.717000376070351 | epot = -15.1345484187863 | etot = -14.346924418031
+327000 ekin = 0.0771018688775617 | erot = 0.769667577250788 | epot = -15.1936938642401 | etot = -14.3469244181117
+328000 ekin = 0.0847811820448615 | erot = 0.818996099971772 | epot = -15.2507017002177 | etot = -14.346924418201
+329000 ekin = 0.0935093698505154 | erot = 0.863744315974107 | epot = -15.3041781041166 | etot = -14.346924418292
+330000 ekin = 0.103057452142196 | erot = 0.902717021995065 | epot = -15.3526988925138 | etot = -14.3469244183765
+331000 ekin = 0.11314964299147 | erot = 0.934863986593581 | epot = -15.3949380480308 | etot = -14.3469244184458
+332000 ekin = 0.123498704770429 | erot = 0.959377731348019 | epot = -15.4298008546106 | etot = -14.3469244184922
+333000 ekin = 0.133841074445578 | erot = 0.975777268195848 | epot = -15.4565427611516 | etot = -14.3469244185102
+334000 ekin = 0.143966237163965 | erot = 0.983966277438562 | epot = -15.4748569330994 | etot = -14.3469244184968
+335000 ekin = 0.153736079723246 | erot = 0.98425779709883 | epot = -15.4849182952748 | etot = -14.3469244184527
+336000 ekin = 0.163092095749089 | erot = 0.977362313975693 | epot = -15.487378828106 | etot = -14.3469244183812
+337000 ekin = 0.172050730574618 | erot = 0.964341267801922 | epot = -15.483316416665 | etot = -14.3469244182884
+338000 ekin = 0.180689178677784 | erot = 0.946532357168343 | epot = -15.4741459540279 | etot = -14.3469244181818
+339000 ekin = 0.189125114072166 | erot = 0.925455844347527 | epot = -15.4615053764889 | etot = -14.3469244180692
+340000 ekin = 0.197494025582182 | erot = 0.902711954392192 | epot = -15.447130397933 | etot = -14.3469244179587
+341000 ekin = 0.205927245061948 | erot = 0.879878654039491 | epot = -15.4327303169592 | etot = -14.3469244178577
+342000 ekin = 0.214532768623862 | erot = 0.858417172410204 | epot = -15.4198743588062 | etot = -14.3469244177721
+343000 ekin = 0.223379950932089 | erot = 0.839590313990453 | epot = -15.4098946826294 | etot = -14.3469244177069
+344000 ekin = 0.232488359239327 | erot = 0.824396531021384 | epot = -15.4038093079261 | etot = -14.3469244176654
+345000 ekin = 0.241820616830058 | erot = 0.813521234686244 | epot = -15.4022662691659 | etot = -14.3469244176496
+346000 ekin = 0.251278929311497 | erot = 0.807306026242668 | epot = -15.4055093732146 | etot = -14.3469244176604
+347000 ekin = 0.260705079401878 | erot = 0.805736294378798 | epot = -15.413365791478 | etot = -14.3469244176973
+348000 ekin = 0.269883874170063 | erot = 0.808447693825667 | epot = -15.4252559857539 | etot = -14.3469244177582
+349000 ekin = 0.278550214433822 | erot = 0.814752085989059 | epot = -15.4402267182622 | etot = -14.3469244178393
+350000 ekin = 0.286400034789739 | erot = 0.823683304682016 | epot = -15.4570077574079 | etot = -14.3469244179361
+351000 ekin = 0.293105276021058 | erot = 0.83406241166565 | epot = -15.4740921057288 | etot = -14.3469244180421
+352000 ekin = 0.298332782838401 | erot = 0.844580852851759 | epot = -15.4898380538399 | etot = -14.3469244181497
+353000 ekin = 0.301766594600151 | erot = 0.853898182505499 | epot = -15.5025891953561 | etot = -14.3469244182505
+354000 ekin = 0.303132575206329 | erot = 0.860748988128934 | epot = -15.5108059816712 | etot = -14.346924418336
+355000 ekin = 0.302223791251665 | erot = 0.864051620761726 | epot = -15.5131998304115 | etot = -14.3469244183981
+356000 ekin = 0.298924577532788 | erot = 0.863009661466765 | epot = -15.5088586574295 | etot = -14.34692441843
+357000 ekin = 0.293230897782204 | erot = 0.85719607940075 | epot = -15.49735139561 | etot = -14.346924418427
+358000 ekin = 0.285264473730056 | erot = 0.846610058724618 | epot = -15.4787989508419 | etot = -14.3469244183873
+359000 ekin = 0.275278267865425 | erot = 0.83169770853068 | epot = -15.4539003947082 | etot = -14.3469244183121
+360000 ekin = 0.263651315309635 | erot = 0.813330423599997 | epot = -15.4239061571164 | etot = -14.3469244182067
+361000 ekin = 0.250871653671474 | erot = 0.792738476522563 | epot = -15.3905345482738 | etot = -14.3469244180798
+362000 ekin = 0.237507212705506 | erot = 0.771402232608111 | epot = -15.3558338632563 | etot = -14.3469244179426
+363000 ekin = 0.224165947104633 | erot = 0.750908700866641 | epot = -15.3219990657802 | etot = -14.3469244178089
+364000 ekin = 0.211448076428024 | erot = 0.732786277236786 | epot = -15.2911587713575 | etot = -14.3469244176927
+365000 ekin = 0.19989478551904 | erot = 0.718334691952012 | epot = -15.2651538950782 | etot = -14.3469244176071
+366000 ekin = 0.189938825769817 | erot = 0.708469552817861 | epot = -15.2453327961504 | etot = -14.3469244175628
+367000 ekin = 0.181862850243892 | erot = 0.703600874836235 | epot = -15.2323881426462 | etot = -14.3469244175661
+368000 ekin = 0.175770835137847 | erot = 0.703562330933766 | epot = -15.2262575836903 | etot = -14.3469244176187
+369000 ekin = 0.171576592056892 | erot = 0.707602800455547 | epot = -15.226103810229 | etot = -14.3469244177165
+370000 ekin = 0.169011365066615 | erot = 0.714444714599095 | epot = -15.2303804975161 | etot = -14.3469244178504
+371000 ekin = 0.167650183030272 | erot = 0.722405626176775 | epot = -15.2369802272137 | etot = -14.3469244180066
+372000 ekin = 0.166954390494134 | erot = 0.729571468279521 | epot = -15.2434502769425 | etot = -14.3469244181688
+373000 ekin = 0.166325928419342 | erot = 0.734003200813738 | epot = -15.2472535475523 | etot = -14.3469244183193
+374000 ekin = 0.165167664846898 | erot = 0.73395388163207 | epot = -15.2460459649202 | etot = -14.3469244184413
+375000 ekin = 0.162943445856372 | erot = 0.728071263127914 | epot = -15.237939127505 | etot = -14.3469244185208
+376000 ekin = 0.159231548178914 | erot = 0.715562111340707 | epot = -15.2217180780678 | etot = -14.3469244185482
+377000 ekin = 0.153765866584979 | erot = 0.696298552415768 | epot = -15.1969888375203 | etot = -14.3469244185195
+378000 ekin = 0.146460468366673 | erot = 0.670853493771004 | epot = -15.1642383805746 | etot = -14.3469244184369
+379000 ekin = 0.137415046039134 | erot = 0.6404607604911 | epot = -15.1248002248382 | etot = -14.346924418308
+380000 ekin = 0.126901116607813 | erot = 0.606904843901252 | epot = -15.0807303786546 | etot = -14.3469244181455
+381000 ekin = 0.115331214086111 | erot = 0.57235364183967 | epot = -15.0346092738909 | etot = -14.3469244179651
+382000 ekin = 0.103215378652313 | erot = 0.539153911818873 | epot = -14.9892937082552 | etot = -14.346924417784
+383000 ekin = 0.0911105856811234 | erot = 0.509612434988284 | epot = -14.9476474382882 | etot = -14.3469244176187
+384000 ekin = 0.079569174625932 | erot = 0.485785866223712 | epot = -14.9122794583336 | etot = -14.346924417484
+385000 ekin = 0.069091844553892 | erot = 0.469299382786041 | epot = -14.8853156447304 | etot = -14.3469244173905
+386000 ekin = 0.0600895827758243 | erot = 0.461209475325018 | epot = -14.8682234754467 | etot = -14.3469244173458
+387000 ekin = 0.0528572991243411 | erot = 0.461920644399467 | epot = -14.8617023608757 | etot = -14.3469244173519
+388000 ekin = 0.0475602875855131 | erot = 0.471160339151383 | epot = -14.865645044144 | etot = -14.3469244174071
+389000 ekin = 0.0442332142943887 | erot = 0.488011846669263 | epot = -14.8791694784693 | etot = -14.3469244175056
+390000 ekin = 0.0427903152352454 | erot = 0.511001238205504 | epot = -14.9007159710784 | etot = -14.3469244176377
+391000 ekin = 0.0430449170530921 | erot = 0.538231705197529 | epot = -14.9282010400415 | etot = -14.3469244177909
+392000 ekin = 0.0447361625960401 | erot = 0.56755614533505 | epot = -14.959216725882 | etot = -14.3469244179509
+393000 ekin = 0.0475607096269868 | erot = 0.596776041976843 | epot = -14.9912611697058 | etot = -14.346924418102
+394000 ekin = 0.0512069287217038 | erot = 0.623851099255275 | epot = -15.0219824462064 | etot = -14.3469244182295
+395000 ekin = 0.0553886021367808 | erot = 0.647099946286342 | epot = -15.0494129667434 | etot = -14.3469244183203
+396000 ekin = 0.0598743868292629 | erot = 0.665368586118526 | epot = -15.0721673913135 | etot = -14.3469244183657
+397000 ekin = 0.0645086995032726 | erot = 0.678142019045546 | epot = -15.0895751369115 | etot = -14.3469244183627
+398000 ekin = 0.0692197654024518 | erot = 0.685577719918634 | epot = -15.1017219036362 | etot = -14.3469244183151
+399000 ekin = 0.0740118807173307 | erot = 0.688448732595855 | epot = -15.1093850315468 | etot = -14.3469244182336
+400000 ekin = 0.0789416613682535 | erot = 0.687998613174443 | epot = -15.1138646926771 | etot = -14.3469244181344
+401000 ekin = 0.0840817686145155 | erot = 0.685727586568761 | epot = -15.1167337732194 | etot = -14.3469244180361
+402000 ekin = 0.0894792621828485 | erot = 0.683144574428542 | epot = -15.1195482545682 | etot = -14.3469244179568
+403000 ekin = 0.0951179748984716 | erot = 0.681528389126276 | epot = -15.1235707819349 | etot = -14.3469244179101
+404000 ekin = 0.10089405057098 | erot = 0.68174014539999 | epot = -15.129558613874 | etot = -14.3469244179031
+405000 ekin = 0.106610814460034 | erot = 0.684117651405547 | epot = -15.1376528838007 | etot = -14.3469244179351
+406000 ekin = 0.111994303354464 | erot = 0.688464349245093 | epot = -15.1473830705985 | etot = -14.3469244179989
+407000 ekin = 0.116725689201099 | erot = 0.694125592502023 | epot = -15.1577756997855 | etot = -14.3469244180824
+408000 ekin = 0.120483171672879 | erot = 0.700129127359033 | epot = -15.1675367172036 | etot = -14.3469244181717
+409000 ekin = 0.122984721159464 | erot = 0.705358232963198 | epot = -15.1752673723759 | etot = -14.3469244182532
+410000 ekin = 0.124024338250496 | erot = 0.708725908135432 | epot = -15.1796746647021 | etot = -14.3469244183162
+411000 ekin = 0.123497397483276 | erot = 0.709325001052659 | epot = -15.1797468168889 | etot = -14.346924418353
+412000 ekin = 0.12141391505354 | erot = 0.706539027512709 | epot = -15.174877360926 | etot = -14.3469244183598
+413000 ekin = 0.117901127418753 | erot = 0.70010826727233 | epot = -15.1649338130267 | etot = -14.3469244183356
+414000 ekin = 0.1131979905109 | erot = 0.690153157439616 | epot = -15.1502755662328 | etot = -14.3469244182823
+415000 ekin = 0.107644078644837 | erot = 0.677161003064142 | epot = -15.1317294999127 | etot = -14.3469244182037
+416000 ekin = 0.101664294710913 | erot = 0.661942905155615 | epot = -15.1105316179716 | etot = -14.3469244181051
+417000 ekin = 0.0957494455046249 | erot = 0.645566772731185 | epot = -15.0882406362291 | etot = -14.3469244179933
+418000 ekin = 0.0904317410578608 | erot = 0.629270869539224 | epot = -15.0666270284735 | etot = -14.3469244178764
+419000 ekin = 0.0862541135314964 | erot = 0.614361830364232 | epot = -15.0475403616594 | etot = -14.3469244177637
+420000 ekin = 0.0837330741877172 | erot = 0.60210207318388 | epot = -15.0327595650368 | etot = -14.3469244176652
+421000 ekin = 0.0833164364509887 | erot = 0.593593807140436 | epot = -15.0238346611819 | etot = -14.3469244175904
+422000 ekin = 0.0853391470284891 | erot = 0.589669502599347 | epot = -15.0219330671759 | etot = -14.3469244175481
+423000 ekin = 0.0899820898384361 | erot = 0.590800606781685 | epot = -15.0277071141643 | etot = -14.3469244175442
+424000 ekin = 0.097239552993551 | erot = 0.597036529976502 | epot = -15.0412005005517 | etot = -14.3469244175817
+425000 ekin = 0.106900814916978 | erot = 0.607984093885928 | epot = -15.0618093264617 | etot = -14.3469244176588
+426000 ekin = 0.118550040286357 | erot = 0.622833901304794 | epot = -15.0883083593611 | etot = -14.34692441777
+427000 ekin = 0.131586638091733 | erot = 0.640435030570515 | epot = -15.1189460865674 | etot = -14.3469244179051
+428000 ekin = 0.145265790434223 | erot = 0.659413796733925 | epot = -15.1516040052192 | etot = -14.346924418051
+429000 ekin = 0.158756374946579 | erot = 0.678326722764849 | epot = -15.1840075159037 | etot = -14.3469244181923
+430000 ekin = 0.171211270531404 | erot = 0.695832893672772 | epot = -15.2139685825171 | etot = -14.3469244183129
+431000 ekin = 0.181843275384153 | erot = 0.710867042730307 | epot = -15.2396347365129 | etot = -14.3469244183985
+432000 ekin = 0.189998750744819 | erot = 0.722792586927578 | epot = -15.2597157561101 | etot = -14.3469244184377
+433000 ekin = 0.195220784271218 | erot = 0.731513948856412 | epot = -15.2736591515514 | etot = -14.3469244184238
+434000 ekin = 0.197294266593247 | erot = 0.737530309022587 | epot = -15.281748993972 | etot = -14.3469244183562
+435000 ekin = 0.19626684736209 | erot = 0.741918505885193 | epot = -15.2851097714885 | etot = -14.3469244182412
+436000 ekin = 0.19244221003111 | erot = 0.746240673066166 | epot = -15.2856073011885 | etot = -14.3469244180912
+437000 ekin = 0.186345241734184 | erot = 0.752381342917427 | epot = -15.2856510025751 | etot = -14.3469244179235
+438000 ekin = 0.178662092727678 | erot = 0.762327782946202 | epot = -15.2879142934333 | etot = -14.3469244177594
+439000 ekin = 0.170161359562299 | erot = 0.777914949539677 | epot = -15.2950007267234 | etot = -14.3469244176214
+440000 ekin = 0.161605248609574 | erot = 0.800561746501295 | epot = -15.3090914126415 | etot = -14.3469244175307
+441000 ekin = 0.1536612404958 | erot = 0.831027936033398 | epot = -15.3316135940336 | etot = -14.3469244175044
+442000 ekin = 0.146825265044594 | erot = 0.869221151174329 | epot = -15.3629708337729 | etot = -14.346924417554
+443000 ekin = 0.141366602710128 | erot = 0.914081142716504 | epot = -15.4023721631091 | etot = -14.3469244176825
+444000 ekin = 0.137302628962667 | erot = 0.963563533977546 | epot = -15.4477905808236 | etot = -14.3469244178834
+445000 ekin = 0.134408181320442 | erot = 1.01473749784488 | epot = -15.4960700973061 | etot = -14.3469244181407
+446000 ekin = 0.132259966663432 | erot = 1.06400043875123 | epot = -15.5431848238443 | etot = -14.3469244184297
+447000 ekin = 0.13031146465317 | erot = 1.10739806752507 | epot = -15.5846339508968 | etot = -14.3469244187186
+448000 ekin = 0.127988897266214 | erot = 1.14102151551199 | epot = -15.6159348317515 | etot = -14.3469244189733
+449000 ekin = 0.124794899233184 | erot = 1.1614371453065 | epot = -15.6331564637013 | etot = -14.3469244191616
+450000 ekin = 0.120404446601929 | erot = 1.16609338154722 | epot = -15.6334222474063 | etot = -14.3469244192572
+451000 ekin = 0.114738061463605 | erot = 1.15364610979503 | epot = -15.6153085905036 | etot = -14.346924419245
+452000 ekin = 0.10800049281735 | erot = 1.12415236035492 | epot = -15.5790772722953 | etot = -14.346924419123
+453000 ekin = 0.10067849356148 | erot = 1.07910067864758 | epot = -15.5267035911119 | etot = -14.3469244189029
+454000 ekin = 0.0934978660236389 | erot = 1.0212721648678 | epot = -15.4616944494994 | etot = -14.3469244186079
+455000 ekin = 0.0873461925412929 | erot = 0.954452743506415 | epot = -15.3887233543176 | etot = -14.3469244182699
+456000 ekin = 0.0831722768530691 | erot = 0.883038567654023 | epot = -15.3131352624315 | etot = -14.3469244179244
+457000 ekin = 0.0818755146291191 | erot = 0.811588179203605 | epot = -15.2403881114396 | etot = -14.3469244176069
+458000 ekin = 0.0841981707945121 | erot = 0.74437597447992 | epot = -15.1754985626228 | etot = -14.3469244173484
+459000 ekin = 0.0906315327444054 | erot = 0.684993773873159 | epot = -15.1225497237909 | etot = -14.3469244171733
+460000 ekin = 0.101344146874299 | erot = 0.636035004301909 | epot = -15.0843035682741 | etot = -14.3469244170979
+461000 ekin = 0.116137775431787 | erot = 0.598883515117628 | epot = -15.0619457076783 | etot = -14.3469244171289
+462000 ekin = 0.134434869356542 | erot = 0.573619289001638 | epot = -15.0549785756216 | etot = -14.3469244172634
+463000 ekin = 0.155300219310961 | erot = 0.559046950835244 | epot = -15.0612715876349 | etot = -14.3469244174887
+464000 ekin = 0.177498486931753 | erot = 0.552848500540449 | epot = -15.0772714052541 | etot = -14.3469244177819
+465000 ekin = 0.199587692528234 | erot = 0.551856217208183 | epot = -15.0983683278479 | etot = -14.3469244181115
+466000 ekin = 0.220045629618186 | erot = 0.552432282961875 | epot = -15.1194023310192 | etot = -14.3469244184391
+467000 ekin = 0.237421202166151 | erot = 0.550926938617399 | epot = -15.1352725595063 | etot = -14.3469244187227
+468000 ekin = 0.250496263618005 | erot = 0.544168326962216 | epot = -15.1415890095033 | etot = -14.3469244189231
+469000 ekin = 0.258437141025057 | erot = 0.529919394222924 | epot = -15.1352809542578 | etot = -14.3469244190098
+470000 ekin = 0.260910997547624 | erot = 0.507227576536418 | epot = -15.1150629930514 | etot = -14.3469244189673
+471000 ekin = 0.258143065312339 | erot = 0.476598676509225 | epot = -15.081666160621 | etot = -14.3469244187994
+472000 ekin = 0.250898178419758 | erot = 0.43995083958002 | epot = -15.0377734365291 | etot = -14.3469244185293
+473000 ekin = 0.240383485611284 | erot = 0.400344765882215 | epot = -14.9876526696902 | etot = -14.3469244181967
+474000 ekin = 0.228085697456612 | erot = 0.361532214772129 | epot = -14.9365423300788 | etot = -14.34692441785
+475000 ekin = 0.21557086326776 | erot = 0.327402773163733 | epot = -14.8898980539695 | etot = -14.346924417538
+476000 ekin = 0.204282648547651 | erot = 0.301427047945967 | epot = -14.8526341137947 | etot = -14.3469244173011
+477000 ekin = 0.195373760469921 | erot = 0.286188346066015 | epot = -14.828486523702 | etot = -14.3469244171661
+478000 ekin = 0.189595360004546 | erot = 0.283068851180003 | epot = -14.8195886283278 | etot = -14.3469244171433
+479000 ekin = 0.187254822496015 | erot = 0.29212083656622 | epot = -14.8263000762894 | etot = -14.3469244172271
+480000 ekin = 0.188237989218388 | erot = 0.312119961773012 | epot = -14.847282368391 | etot = -14.3469244173996
+481000 ekin = 0.192081906762189 | erot = 0.340773547966031 | epot = -14.8797798723615 | etot = -14.3469244176333
+482000 ekin = 0.198079382547852 | erot = 0.375043377398823 | epot = -14.9200471778426 | etot = -14.3469244178959
+483000 ekin = 0.205396622239323 | erot = 0.411537110953252 | epot = -14.9638581513472 | etot = -14.3469244181546
+484000 ekin = 0.213187790726272 | erot = 0.446920932807943 | epot = -15.0070331419128 | etot = -14.3469244183786
+485000 ekin = 0.220693806587805 | erot = 0.478306433265972 | epot = -15.0459246583972 | etot = -14.3469244185434
+486000 ekin = 0.227316225222825 | erot = 0.503567671709542 | epot = -15.0778083155656 | etot = -14.3469244186332
+487000 ekin = 0.232660702044387 | erot = 0.521551935833754 | epot = -15.1011370565206 | etot = -14.3469244186424
+488000 ekin = 0.236548503150264 | erot = 0.532161279885971 | epot = -15.1156342016123 | etot = -14.3469244185761
+489000 ekin = 0.238998762650458 | erot = 0.536300398525165 | epot = -15.1222235796235 | etot = -14.3469244184479
+490000 ekin = 0.240188080903772 | erot = 0.535706176046323 | epot = -15.122818675228 | etot = -14.3469244182779
+491000 ekin = 0.240396764866506 | erot = 0.532690680468629 | epot = -15.1200118634243 | etot = -14.3469244180892
+492000 ekin = 0.239951856957985 | erot = 0.529838724194047 | epot = -15.1167149990564 | etot = -14.3469244179044
+493000 ekin = 0.239175917301225 | erot = 0.529702008448628 | epot = -15.115802343493 | etot = -14.3469244177432
+494000 ekin = 0.238347726859362 | erot = 0.534525476048636 | epot = -15.1197976205284 | etot = -14.3469244176204
+495000 ekin = 0.237677483581599 | erot = 0.546030692035931 | epot = -15.1306325931631 | etot = -14.3469244175455
+496000 ekin = 0.23729561936387 | erot = 0.56526918048779 | epot = -15.1494892173744 | etot = -14.3469244175227
+497000 ekin = 0.237251894064298 | erot = 0.592548383913116 | epot = -15.1767246955291 | etot = -14.3469244175517
+498000 ekin = 0.23752043407754 | erot = 0.627425824099267 | epot = -15.2118706758051 | etot = -14.3469244176283
+499000 ekin = 0.238006973945243 | erot = 0.668763432280531 | epot = -15.2536948239713 | etot = -14.3469244177455
+500000 ekin = 0.238556391933531 | erot = 0.714833185546013 | epot = -15.3003139953733 | etot = -14.3469244178937
+501000 ekin = 0.238960999934704 | erot = 0.763465827219448 | epot = -15.3493512452153 | etot = -14.3469244180611
+502000 ekin = 0.238972056849371 | erot = 0.812235066013889 | epot = -15.3981315410968 | etot = -14.3469244182335
+503000 ekin = 0.238317793924888 | erot = 0.858668972361909 | epot = -15.4439111846821 | etot = -14.3469244183953
+504000 ekin = 0.236730393277098 | erot = 0.900477639829716 | epot = -15.4841324516365 | etot = -14.3469244185297
+505000 ekin = 0.23398191960303 | erot = 0.93578171553666 | epot = -15.5166880537605 | etot = -14.3469244186208
+506000 ekin = 0.229925810340651 | erot = 0.963321185145577 | epot = -15.5401714141416 | etot = -14.3469244186554
+507000 ekin = 0.224537203647902 | erot = 0.982619578776171 | epot = -15.5540812010491 | etot = -14.346924418625
+508000 ekin = 0.217943210962174 | erot = 0.994077531965746 | epot = -15.5589451614563 | etot = -14.3469244185284
+509000 ekin = 0.210434042693958 | erot = 0.998973006993196 | epot = -15.5563314680601 | etot = -14.3469244183729
+510000 ekin = 0.202448012682986 | erot = 0.999354138120108 | epot = -15.5487265689779 | etot = -14.3469244181748
+511000 ekin = 0.194527671483278 | erot = 0.997824031749997 | epot = -15.5392761211912 | etot = -14.3469244179579
+512000 ekin = 0.187249940978769 | erot = 0.997233093921327 | epot = -15.5314074526513 | etot = -14.3469244177512
+513000 ekin = 0.181139044799233 | erot = 1.00031079785749 | epot = -15.5283742602419 | etot = -14.3469244175852
+514000 ekin = 0.176575927371429 | erot = 1.00928206444609 | epot = -15.5327824093046 | etot = -14.346924417487
+515000 ekin = 0.173720427141105 | erot = 1.02552067338125 | epot = -15.5461655179992 | etot = -14.3469244174768
+516000 ekin = 0.172461776182068 | erot = 1.04929132159585 | epot = -15.5686775153413 | etot = -14.3469244175634
+517000 ekin = 0.172408822942661 | erot = 1.07962251653525 | epot = -15.5989557572209 | etot = -14.346924417743
+518000 ekin = 0.172924441767993 | erot = 1.1143355549533 | epot = -15.6341844147201 | etot = -14.3469244179989
+519000 ekin = 0.173200465503481 | erot = 1.15023303424837 | epot = -15.670357918055 | etot = -14.3469244183031
+520000 ekin = 0.172362101954004 | erot = 1.18342723816327 | epot = -15.7027137587381 | etot = -14.3469244186208
+521000 ekin = 0.169585859108495 | erot = 1.20976804455098 | epot = -15.7262783225737 | etot = -14.3469244189143
+522000 ekin = 0.16421341020858 | erot = 1.2253149411272 | epot = -15.7364527704841 | etot = -14.3469244191483
+523000 ekin = 0.15584551867922 | erot = 1.22679069573366 | epot = -15.7295606337077 | etot = -14.3469244192948
+524000 ekin = 0.144404295716436 | erot = 1.21195660058807 | epot = -15.7032853156409 | etot = -14.3469244193364
+525000 ekin = 0.130157504906861 | erot = 1.17986112062141 | epot = -15.6569430447965 | etot = -14.3469244192682
+526000 ekin = 0.113704203522306 | erot = 1.13093365854958 | epot = -15.5915622811698 | etot = -14.3469244190979
+527000 ekin = 0.0959258075762791 | erot = 1.06691949595225 | epot = -15.5097697223724 | etot = -14.3469244188439
+528000 ekin = 0.077910106116911 | erot = 0.990675782340948 | epot = -15.4155103069897 | etot = -14.3469244185318
+529000 ekin = 0.0608575980098611 | erot = 0.90586658278028 | epot = -15.3136485989817 | etot = -14.3469244181916
+530000 ekin = 0.0459798810434067 | erot = 0.816603930993028 | epot = -15.2095082298893 | etot = -14.3469244178529
+531000 ekin = 0.0343990434045158 | erot = 0.727080882353149 | epot = -15.1084043433005 | etot = -14.3469244175429
+532000 ekin = 0.0270555645035763 | erot = 0.641233888617043 | epot = -15.0152138704047 | etot = -14.3469244172841
+533000 ekin = 0.0246305655473431 | erot = 0.562459309046069 | epot = -14.9340142916872 | etot = -14.3469244170938
+534000 ekin = 0.0274866683833801 | erot = 0.493396546801215 | epot = -14.8678076321677 | etot = -14.3469244169831
+535000 ekin = 0.0356303847993102 | erot = 0.435781057435023 | epot = -14.8183358591921 | etot = -14.3469244169577
+536000 ekin = 0.048697919111542 | erot = 0.390365585984861 | epot = -14.7859879221144 | etot = -14.346924417018
+537000 ekin = 0.0659655037629149 | erot = 0.356907188876491 | epot = -14.769797109798 | etot = -14.3469244171586
+538000 ekin = 0.086384809197137 | erot = 0.334219495557165 | epot = -14.767528722123 | etot = -14.3469244173687
+539000 ekin = 0.10864338626958 | erot = 0.320292174186238 | epot = -14.7758599780873 | etot = -14.3469244176315
+540000 ekin = 0.131249213054939 | erot = 0.31248030744538 | epot = -14.7906539384246 | etot = -14.3469244179243
+541000 ekin = 0.152636875855346 | erot = 0.307763185870236 | epot = -14.8073244799449 | etot = -14.3469244182193
+542000 ekin = 0.171290463513565 | erot = 0.303063622950337 | epot = -14.8212785049495 | etot = -14.3469244184856
+543000 ekin = 0.185874956794189 | erot = 0.295605761133267 | epot = -14.828405136619 | etot = -14.3469244186915
+544000 ekin = 0.195364294846423 | erot = 0.283274234007979 | epot = -14.825562947664 | etot = -14.3469244188096
+545000 ekin = 0.199151398531916 | erot = 0.264925239596291 | epot = -14.8110010569492 | etot = -14.346924418821
+546000 ekin = 0.197124393915741 | erot = 0.24059588737315 | epot = -14.7846447000081 | etot = -14.3469244187192
+547000 ekin = 0.189695007816156 | erot = 0.211565833728575 | epot = -14.7481852600577 | etot = -14.346924418513
+548000 ekin = 0.177769888130899 | erot = 0.180245046604614 | epot = -14.7049393529611 | etot = -14.3469244182256
+549000 ekin = 0.162663029178549 | erot = 0.149890061384031 | epot = -14.6594775084556 | etot = -14.346924417893
+550000 ekin = 0.145956570102192 | erot = 0.124182157907806 | epot = -14.6170631455684 | etot = -14.3469244175584
+551000 ekin = 0.129326514090764 | erot = 0.106727600893059 | epot = -14.5829785322497 | etot = -14.3469244172659
+552000 ekin = 0.114357477475711 | erot = 0.100556522955426 | epot = -14.5618384174847 | etot = -14.3469244170535
+553000 ekin = 0.102374280660022 | erot = 0.107699390859359 | epot = -14.5569980884664 | etot = -14.346924416947
+554000 ekin = 0.0943162990962604 | erot = 0.12890729509512 | epot = -14.5701480111478 | etot = -14.3469244169564
+555000 ekin = 0.090672591893423 | erot = 0.163556779544684 | epot = -14.6011537885129 | etot = -14.3469244170748
+556000 ekin = 0.0914834923915701 | erot = 0.209746941879655 | epot = -14.6481548515522 | etot = -14.346924417281
+557000 ekin = 0.0964009180933653 | erot = 0.264563511849445 | epot = -14.7078888474868 | etot = -14.346924417544
+558000 ekin = 0.104789034992446 | erot = 0.324458991103423 | epot = -14.7761724439244 | etot = -14.3469244178285
+559000 ekin = 0.115841939749914 | erot = 0.385684800893001 | epot = -14.8484511587437 | etot = -14.3469244181008
+560000 ekin = 0.128696380505055 | erot = 0.444711917008748 | epot = -14.9203327158468 | etot = -14.346924418333
+561000 ekin = 0.142523705872318 | erot = 0.498588016003742 | epot = -14.9880361403812 | etot = -14.3469244185051
+562000 ekin = 0.156593456216439 | erot = 0.545196775384302 | epot = -15.0487146502074 | etot = -14.3469244186066
+563000 ekin = 0.170308585594502 | erot = 0.583403578341957 | epot = -15.1006365825719 | etot = -14.3469244186354
+564000 ekin = 0.183217486233567 | erot = 0.613087835584414 | epot = -15.1432297404146 | etot = -14.3469244185966
+565000 ekin = 0.195010240964403 | erot = 0.63507376267446 | epot = -15.1770084221401 | etot = -14.3469244185012
+566000 ekin = 0.205506233829469 | erot = 0.65097859010009 | epot = -15.2034092422932 | etot = -14.3469244183636
+567000 ekin = 0.214638276251789 | erot = 0.663000527032842 | epot = -15.2245632214853 | etot = -14.3469244182006
+568000 ekin = 0.222435784250385 | erot = 0.673669364074443 | epot = -15.2430295663546 | etot = -14.3469244180298
+569000 ekin = 0.229007234540377 | erot = 0.685581451187381 | epot = -15.2615131035963 | etot = -14.3469244178685
+570000 ekin = 0.234520832909271 | erot = 0.70113885560154 | epot = -15.2825841062437 | etot = -14.3469244177329
+571000 ekin = 0.239182304448718 | erot = 0.722310411500318 | epot = -15.308417133586 | etot = -14.3469244176369
+572000 ekin = 0.243209725856399 | erot = 0.750430341157804 | epot = -15.3405644846058 | etot = -14.3469244175916
+573000 ekin = 0.246806781537584 | erot = 0.786048057770585 | epot = -15.3797792569123 | etot = -14.3469244176041
+574000 ekin = 0.250137089246461 | erot = 0.82884042004247 | epot = -15.4259019269656 | etot = -14.3469244176767
+575000 ekin = 0.253302857742063 | erot = 0.877594881030606 | epot = -15.4778221565793 | etot = -14.3469244178067
+576000 ekin = 0.256330977790636 | erot = 0.930268498663691 | epot = -15.5335238944402 | etot = -14.3469244179859
+577000 ekin = 0.259168857648437 | erot = 0.984123517458318 | epot = -15.5902167933076 | etot = -14.3469244182008
+578000 ekin = 0.261691188331471 | erot = 1.03593507469615 | epot = -15.6445506814611 | etot = -14.3469244184335
+579000 ekin = 0.263717651275034 | erot = 1.08226050988297 | epot = -15.6929025798205 | etot = -14.3469244186625
+580000 ekin = 0.265040534643392 | erot = 1.11975297152684 | epot = -15.7317179250348 | etot = -14.3469244188646
+581000 ekin = 0.265460313111185 | erot = 1.14549506669419 | epot = -15.7578797988219 | etot = -14.3469244190165
+582000 ekin = 0.264826334383693 | erot = 1.15732209052775 | epot = -15.7690728440094 | etot = -14.3469244190979
+583000 ekin = 0.263078657090462 | erot = 1.15410006607245 | epot = -15.7641031422565 | etot = -14.3469244190936
+584000 ekin = 0.260285706365466 | erot = 1.13592264363866 | epot = -15.7431327690005 | etot = -14.3469244189964
+585000 ekin = 0.256670916922164 | erot = 1.1041939168014 | epot = -15.7077892525324 | etot = -14.3469244188088
+586000 ekin = 0.252620441172562 | erot = 1.06157212348205 | epot = -15.6611169831992 | etot = -14.3469244185446
+587000 ekin = 0.248664169498195 | erot = 1.0117622535143 | epot = -15.6073508412416 | etot = -14.3469244182291
+588000 ekin = 0.245424706501574 | erot = 0.959163416169795 | epot = -15.5515125405684 | etot = -14.346924417897
+589000 ekin = 0.243534199191307 | erot = 0.908398234870018 | epot = -15.4988568516509 | etot = -14.3469244175896
+590000 ekin = 0.243526748716966 | erot = 0.863774112267248 | epot = -15.4542252783327 | etot = -14.3469244173485
+591000 ekin = 0.245722962788788 | erot = 0.828745967373531 | epot = -15.4213933473721 | etot = -14.3469244172098
+592000 ekin = 0.250130189566022 | erot = 0.805461640946319 | epot = -15.4025162477087 | etot = -14.3469244171964
+593000 ekin = 0.256383888756132 | erot = 0.794469096776173 | epot = -15.3977774028454 | etot = -14.3469244173131
+594000 ekin = 0.263750271692759 | erot = 0.794645382558871 | epot = -15.4053200717962 | etot = -14.3469244175446
+595000 ekin = 0.271198053372262 | erot = 0.803372048302793 | epot = -15.4214945195315 | etot = -14.3469244178564
+596000 ekin = 0.277531051439317 | erot = 0.816936839128246 | epot = -15.4413923087691 | etot = -14.3469244182016
+597000 ekin = 0.281558433730242 | erot = 0.831097663697445 | epot = -15.4595805159558 | etot = -14.3469244185281
+598000 ekin = 0.282270423358863 | erot = 0.841713504604336 | epot = -15.470908346752 | etot = -14.3469244187888
+599000 ekin = 0.27898675186203 | erot = 0.845336163838092 | epot = -15.4712473346482 | etot = -14.3469244189481
+600000 ekin = 0.271452559431739 | erot = 0.839668544619737 | epot = -15.4580455230395 | etot = -14.346924418988
+601000 ekin = 0.259868771422878 | erot = 0.823825257234106 | epot = -15.4306184475658 | etot = -14.3469244189088
+602000 ekin = 0.244857297170011 | erot = 0.798371052790756 | epot = -15.3901527686883 | etot = -14.3469244187276
+603000 ekin = 0.227372355912941 | erot = 0.765152014739893 | epot = -15.3394487891266 | etot = -14.3469244184738
+604000 ekin = 0.208575952050549 | erot = 0.726965290774986 | epot = -15.2824656610095 | etot = -14.346924418184
+605000 ekin = 0.189697683440009 | erot = 0.687130687498473 | epot = -15.2237527888345 | etot = -14.346924417896
+606000 ekin = 0.171897520890978 | erot = 0.649031048654091 | epot = -15.1678529871896 | etot = -14.3469244176445
+607000 ekin = 0.156146370422353 | erot = 0.615680797804102 | epot = -15.1187515856842 | etot = -14.3469244174577
+608000 ekin = 0.143134591349195 | erot = 0.589368054313357 | epot = -15.0794270630173 | etot = -14.3469244173548
+609000 ekin = 0.133214329825203 | erot = 0.57140015294561 | epot = -15.0515389001161 | etot = -14.3469244173453
+610000 ekin = 0.126378152294992 | erot = 0.561968702241092 | epot = -15.0352712719646 | etot = -14.3469244174285
+611000 ekin = 0.122274092960605 | erot = 0.560139915713268 | epot = -15.0293384262681 | etot = -14.3469244175942
+612000 ekin = 0.120255497295551 | erot = 0.56396823360271 | epot = -15.0311481487211 | etot = -14.3469244178229
+613000 ekin = 0.11946235971529 | erot = 0.570724310805692 | epot = -15.0371110886081 | etot = -14.3469244180872
+614000 ekin = 0.118928664769792 | erot = 0.577220176548126 | epot = -15.0430732596723 | etot = -14.3469244183544
+615000 ekin = 0.117707293777995 | erot = 0.580203669334325 | epot = -15.0448353817016 | etot = -14.3469244185893
+616000 ekin = 0.115000598783169 | erot = 0.576781930409879 | epot = -15.0387069479516 | etot = -14.3469244187586
+617000 ekin = 0.110281581154245 | erot = 0.564822796968524 | epot = -15.0220287969583 | etot = -14.3469244188355
+618000 ekin = 0.103388958215883 | erot = 0.543277837514851 | epot = -14.993591214535 | etot = -14.3469244188042
+619000 ekin = 0.0945804781807652 | erot = 0.51237572579556 | epot = -14.9538806226393 | etot = -14.346924418663
+620000 ekin = 0.0845333131465046 | erot = 0.473651397424816 | epot = -14.905109128996 | etot = -14.3469244184247
+621000 ekin = 0.0742878340042072 | erot = 0.42980261545809 | epot = -14.8510148675776 | etot = -14.3469244181153
+622000 ekin = 0.0651400009699871 | erot = 0.384394825847472 | epot = -14.7964592445873 | etot = -14.3469244177699
+623000 ekin = 0.0584957371468573 | erot = 0.341459378123036 | epot = -14.7468795326976 | etot = -14.3469244174278
+624000 ekin = 0.0557059338800671 | erot = 0.30504288881521 | epot = -14.7076732398224 | etot = -14.3469244171271
+625000 ekin = 0.0579021941244528 | erot = 0.27876485662655 | epot = -14.6835914676523 | etot = -14.3469244169013
+626000 ekin = 0.0658515285251738 | erot = 0.265429858259562 | epot = -14.6782058035609 | etot = -14.3469244167762
+627000 ekin = 0.0798445088363048 | erot = 0.266726170358217 | epot = -14.6934950959626 | etot = -14.3469244167681
+628000 ekin = 0.0996275259182236 | erot = 0.283030669479721 | epot = -14.7295826122806 | etot = -14.3469244168826
+629000 ekin = 0.124386694010338 | erot = 0.313333404433386 | epot = -14.7846445155579 | etot = -14.3469244171142
+630000 ekin = 0.152788295043705 | erot = 0.355293032976424 | epot = -14.8550057454651 | etot = -14.3469244174449
+631000 ekin = 0.183077254823374 | erot = 0.405431674786137 | epot = -14.9354333474536 | etot = -14.3469244178441
+632000 ekin = 0.213229698469566 | erot = 0.459469088831546 | epot = -15.0196232055719 | etot = -14.3469244182708
+633000 ekin = 0.241147793001495 | erot = 0.512778204594925 | epot = -15.1008504162735 | etot = -14.346924418677
+634000 ekin = 0.264876100278663 | erot = 0.560918618940547 | epot = -15.1727191382335 | etot = -14.3469244190143
+635000 ekin = 0.282811256878667 | erot = 0.600178912728024 | epot = -15.229914588848 | etot = -14.3469244192413
+636000 ekin = 0.293874125363688 | erot = 0.628042927814421 | epot = -15.2688414725091 | etot = -14.346924419331
+637000 ekin = 0.297617675635965 | erot = 0.643498371742341 | epot = -15.2880404666537 | etot = -14.3469244192754
+638000 ekin = 0.294254493536739 | erot = 0.647130893503571 | epot = -15.2883098061277 | etot = -14.3469244190874
+639000 ekin = 0.284602274209311 | erot = 0.64098735193366 | epot = -15.27251404494 | etot = -14.346924418797
+640000 ekin = 0.269959892629985 | erot = 0.628236433365185 | epot = -15.2451207444415 | etot = -14.3469244184463
+641000 ekin = 0.251936960534068 | erot = 0.612690196728105 | epot = -15.2115515753445 | etot = -14.3469244180823
+642000 ekin = 0.232264202591621 | erot = 0.598268079887923 | epot = -15.1774567002289 | etot = -14.3469244177494
+643000 ekin = 0.212610653928536 | erot = 0.588483946516841 | epot = -15.1480190179297 | etot = -14.3469244174843
+644000 ekin = 0.19442829594267 | erot = 0.586021473076076 | epot = -15.1273741863314 | etot = -14.3469244173127
+645000 ekin = 0.178837566047339 | erot = 0.592440930349951 | epot = -15.1182029136445 | etot = -14.3469244172472
+646000 ekin = 0.166560126666916 | erot = 0.608037924172871 | epot = -15.1215224681277 | etot = -14.3469244172879
+647000 ekin = 0.15789949496846 | erot = 0.631855962960113 | epot = -15.1366798753517 | etot = -14.3469244174231
+648000 ekin = 0.152765939546357 | erot = 0.661840866050157 | epot = -15.1615312232279 | etot = -14.3469244176314
+649000 ekin = 0.150739200874397 | erot = 0.695115007678185 | epot = -15.1927786264362 | etot = -14.3469244178837
+650000 ekin = 0.151160604970496 | erot = 0.728341498992246 | epot = -15.2264265221093 | etot = -14.3469244181466
+651000 ekin = 0.153244558297142 | erot = 0.758141397131538 | epot = -15.2583103738143 | etot = -14.3469244183857
+652000 ekin = 0.156197976354753 | erot = 0.7815207465609 | epot = -15.2846431414844 | etot = -14.3469244185688
+653000 ekin = 0.159334925368104 | erot = 0.796259731168609 | epot = -15.3025190752071 | etot = -14.3469244186704
+654000 ekin = 0.162172962526716 | erot = 0.801215294904645 | epot = -15.3103126761069 | etot = -14.3469244186756
+655000 ekin = 0.164497935239602 | erot = 0.796493332865183 | epot = -15.3079156866868 | etot = -14.3469244185821
+656000 ekin = 0.166386096431267 | erot = 0.783458518421846 | epot = -15.2967690332552 | etot = -14.3469244184021
+657000 ekin = 0.16817697666293 | erot = 0.764569346165926 | epot = -15.2796707409903 | etot = -14.3469244181614
+658000 ekin = 0.17039770032019 | erot = 0.743051508361016 | epot = -15.2603736265774 | etot = -14.3469244178962
+659000 ekin = 0.173648581465495 | erot = 0.722450537885304 | epot = -15.2430235369981 | etot = -14.3469244176473
+660000 ekin = 0.178468962992156 | erot = 0.706129018062032 | epot = -15.231522398508 | etot = -14.3469244174539
+661000 ekin = 0.185208595891703 | erot = 0.696788051173375 | epot = -15.2289210644111 | etot = -14.346924417346
+662000 ekin = 0.193930727233664 | erot = 0.696091854239 | epot = -15.2369469988126 | etot = -14.3469244173399
+663000 ekin = 0.204367218059547 | erot = 0.704456694555148 | epot = -15.2557483300498 | etot = -14.3469244174351
+664000 ekin = 0.215934533014702 | erot = 0.721034254283878 | epot = -15.2838932049137 | etot = -14.3469244176151
+665000 ekin = 0.227805649871696 | erot = 0.743882643465284 | epot = -15.3186127111886 | etot = -14.3469244178516
+666000 ekin = 0.239021090389539 | erot = 0.770285105397564 | epot = -15.3562306138972 | etot = -14.3469244181101
+667000 ekin = 0.24861576451882 | erot = 0.797154715968067 | epot = -15.3926948988427 | etot = -14.3469244183558
+668000 ekin = 0.255738339019001 | erot = 0.82145660784528 | epot = -15.4241193654228 | etot = -14.3469244185585
+669000 ekin = 0.259745215406932 | erot = 0.840586308607313 | epot = -15.4472559427109 | etot = -14.3469244186967
+670000 ekin = 0.260259302336605 | erot = 0.852659232365874 | epot = -15.4598429534607 | etot = -14.3469244187583
+671000 ekin = 0.257191822327911 | erot = 0.856686671562901 | epot = -15.4608029126321 | etot = -14.3469244187412
+672000 ekin = 0.250731480159274 | erot = 0.852633025586147 | epot = -15.4502889243971 | etot = -14.3469244186517
+673000 ekin = 0.241308706186382 | erot = 0.841364409285825 | epot = -15.4295975339748 | etot = -14.3469244185026
+674000 ekin = 0.229543611739316 | erot = 0.824508930385042 | epot = -15.4009769604352 | etot = -14.3469244183108
+675000 ekin = 0.216185513899828 | erot = 0.804253915992155 | epot = -15.3673638479875 | etot = -14.3469244180955
+676000 ekin = 0.202050261766321 | erot = 0.783106159683692 | epot = -15.3320808393269 | etot = -14.3469244178769
+677000 ekin = 0.187959826626898 | erot = 0.763639189605994 | epot = -15.2985234339066 | etot = -14.3469244176737
+678000 ekin = 0.174687148745753 | erot = 0.748247995840754 | epot = -15.2698595620891 | etot = -14.3469244175026
+679000 ekin = 0.162908254719134 | erot = 0.738927758155864 | epot = -15.2487604302525 | etot = -14.3469244173775
+680000 ekin = 0.153163158993253 | erot = 0.737089661686051 | epot = -15.2371772379883 | etot = -14.346924417309
+681000 ekin = 0.145826889925138 | erot = 0.743424202370641 | epot = -15.2361755095988 | etot = -14.346924417303
+682000 ekin = 0.141091911903033 | erot = 0.757820352312654 | epot = -15.2458366815766 | etot = -14.3469244173609
+683000 ekin = 0.138963021525589 | erot = 0.779347127903264 | epot = -15.2652345669082 | etot = -14.3469244174794
+684000 ekin = 0.139265304406834 | erot = 0.806301861645184 | epot = -15.2924915837022 | etot = -14.3469244176502
+685000 ekin = 0.141664887376521 | erot = 0.83632623656875 | epot = -15.324915541805 | etot = -14.3469244178597
+686000 ekin = 0.145701095535848 | erot = 0.866586556541773 | epot = -15.3592120701682 | etot = -14.3469244180906
+687000 ekin = 0.150827461931921 | erot = 0.894008870958919 | epot = -15.3917607512134 | etot = -14.3469244183226
+688000 ekin = 0.156458162519982 | erot = 0.915553022684014 | epot = -15.4189356037381 | etot = -14.3469244185341
+689000 ekin = 0.162016129504691 | erot = 0.928503440875654 | epot = -15.4374439890847 | etot = -14.3469244187044
+690000 ekin = 0.166979376368207 | erot = 0.930749722778367 | epot = -15.4446535179618 | etot = -14.3469244188152
+691000 ekin = 0.170922676962346 | erot = 0.921027745424358 | epot = -15.4388748412399 | etot = -14.3469244188532
+692000 ekin = 0.173552197865788 | erot = 0.899092830132612 | epot = -15.4195694468098 | etot = -14.3469244188114
+693000 ekin = 0.174730601615126 | erot = 0.865800562216652 | epot = -15.3874555825222 | etot = -14.3469244186904
+694000 ekin = 0.174489559372394 | erot = 0.823078208205836 | epot = -15.3444921860775 | etot = -14.3469244184993
+695000 ekin = 0.173026105377853 | erot = 0.773780052435481 | epot = -15.2937305760689 | etot = -14.3469244182555
+696000 ekin = 0.170679676082328 | erot = 0.7214328260424 | epot = -15.2390369201085 | etot = -14.3469244179837
+697000 ekin = 0.167888643039107 | erot = 0.669891549651034 | epot = -15.1847046104034 | etot = -14.3469244177133
+698000 ekin = 0.16512869999894 | erot = 0.622939720079368 | epot = -15.1349928375533 | etot = -14.346924417475
+699000 ekin = 0.162839911124409 | erot = 0.583878629200937 | epot = -15.0936429576229 | etot = -14.3469244172976
+700000 ekin = 0.161353350472646 | erot = 0.555156579135822 | epot = -15.0634343468114 | etot = -14.3469244172029
+701000 ekin = 0.160830680444994 | erot = 0.538088170965692 | epot = -15.0458432686137 | etot = -14.346924417203
+702000 ekin = 0.161229599355218 | erot = 0.532705689088999 | epot = -15.0408597057412 | etot = -14.346924417297
+703000 ekin = 0.162304356524485 | erot = 0.537768810395626 | epot = -15.0469975843915 | etot = -14.3469244174714
+704000 ekin = 0.163643945816477 | erot = 0.550936717332129 | epot = -15.0615050808499 | etot = -14.3469244177013
+705000 ekin = 0.164742579929398 | erot = 0.569081218723083 | epot = -15.0807482166068 | etot = -14.3469244179544
+706000 ekin = 0.16508970951473 | erot = 0.588695429688791 | epot = -15.1007095573995 | etot = -14.346924418196
+707000 ekin = 0.16426229047494 | erot = 0.606335546054907 | epot = -15.117522254925 | etot = -14.3469244183951
+708000 ekin = 0.162001599084651 | erot = 0.619028091798473 | epot = -15.1279541094117 | etot = -14.3469244185286
+709000 ekin = 0.15826076769416 | erot = 0.624583831398966 | epot = -15.1297690176778 | etot = -14.3469244185847
+710000 ekin = 0.153216153376043 | erot = 0.621780461067844 | epot = -15.121921033007 | etot = -14.3469244185631
+711000 ekin = 0.14724356161452 | erot = 0.610403610250404 | epot = -15.1045715903387 | etot = -14.3469244184738
+712000 ekin = 0.140867020738065 | erot = 0.591162094050786 | epot = -15.0789535331219 | etot = -14.346924418333
+713000 ekin = 0.134691691801929 | erot = 0.565512112752533 | epot = -15.047128222715 | etot = -14.3469244181605
+714000 ekin = 0.129333141938459 | erot = 0.535432718680499 | epot = -15.0116902785943 | etot = -14.3469244179754
+715000 ekin = 0.125353178839949 | erot = 0.503191834217887 | epot = -14.9754694308525 | etot = -14.3469244177947
+716000 ekin = 0.123208913685357 | erot = 0.471131894057919 | epot = -14.9412652253745 | etot = -14.3469244176312
+717000 ekin = 0.123217924903838 | erot = 0.441491396845059 | epot = -14.9116337392435 | etot = -14.3469244174946
+718000 ekin = 0.125539239186669 | erot = 0.416267194241258 | epot = -14.8887308508186 | etot = -14.3469244173906
+719000 ekin = 0.13016776317009 | erot = 0.39711446737948 | epot = -14.8742066478728 | etot = -14.3469244173232
+720000 ekin = 0.136938829435567 | erot = 0.385277586751927 | epot = -14.869140833481 | etot = -14.3469244172935
+721000 ekin = 0.145539481864234 | erot = 0.381544797495756 | epot = -14.8740086966626 | etot = -14.3469244173026
+722000 ekin = 0.155523773924706 | erot = 0.38622178474174 | epot = -14.8886699760161 | etot = -14.3469244173497
+723000 ekin = 0.166330473598851 | erot = 0.39912249050064 | epot = -14.9123773815327 | etot = -14.3469244174333
+724000 ekin = 0.177302980667786 | erot = 0.419579073648041 | epot = -14.9438064718658 | etot = -14.34692441755
+725000 ekin = 0.187712763029228 | erot = 0.446475746039416 | epot = -14.981112926763 | etot = -14.3469244176943
+726000 ekin = 0.19678889465311 | erot = 0.478312491518402 | epot = -15.0220258040295 | etot = -14.3469244178579
+727000 ekin = 0.203756848889223 | erot = 0.513303470560458 | epot = -15.0639847374787 | etot = -14.346924418029
+728000 ekin = 0.207888979771234 | erot = 0.549510565994656 | epot = -15.1043239639591 | etot = -14.3469244181932
+729000 ekin = 0.20856665314714 | erot = 0.585005172406776 | epot = -15.1404962438881 | etot = -14.3469244183342
+730000 ekin = 0.205349835162746 | erot = 0.618042497997654 | epot = -15.1703167515973 | etot = -14.3469244184369
+731000 ekin = 0.198045061959553 | erot = 0.647225312195342 | epot = -15.1921947926438 | etot = -14.3469244184889
+732000 ekin = 0.186758945016006 | erot = 0.671631730445268 | epot = -15.2053150939454 | etot = -14.3469244184841
+733000 ekin = 0.171923813347941 | erot = 0.690886461928507 | epot = -15.2097346936995 | etot = -14.346924418423
+734000 ekin = 0.154285974387766 | erot = 0.705166137270007 | epot = -15.2063765299707 | etot = -14.3469244183129
+735000 ekin = 0.134854720818533 | erot = 0.715142913999867 | epot = -15.1969220529848 | etot = -14.3469244181664
+736000 ekin = 0.114819026965466 | erot = 0.721881344927839 | epot = -15.1836247898922 | etot = -14.3469244179989
+737000 ekin = 0.09544554673751 | erot = 0.726707987003958 | epot = -15.1690779515678 | etot = -14.3469244178264
+738000 ekin = 0.077973762060706 | erot = 0.73107141517723 | epot = -15.1559695949015 | etot = -14.3469244176635
+739000 ekin = 0.0635218194586223 | erot = 0.736405153010822 | epot = -15.1468513899924 | etot = -14.3469244175229
+740000 ekin = 0.0530115575440669 | erot = 0.744001234800553 | epot = -15.1439372097592 | etot = -14.3469244174146
+741000 ekin = 0.0471159530021169 | erot = 0.754899869513098 | epot = -15.1489402398609 | etot = -14.3469244173457
+742000 ekin = 0.0462284779381724 | erot = 0.769800855098147 | epot = -15.1629537503567 | etot = -14.3469244173204
+743000 ekin = 0.0504521302757715 | erot = 0.789003245789986 | epot = -15.186379793406 | etot = -14.3469244173402
+744000 ekin = 0.0596055877749762 | erot = 0.812379363950559 | epot = -15.2189093691282 | etot = -14.3469244174027
+745000 ekin = 0.0732441351749708 | erot = 0.839386602896313 | epot = -15.2595551555741 | etot = -14.3469244175028
+746000 ekin = 0.0906931003793225 | erot = 0.869115974383753 | epot = -15.306733492396 | etot = -14.3469244176329
+747000 ekin = 0.111091383695022 | erot = 0.900371380654239 | epot = -15.3583871821328 | etot = -14.3469244177836
+748000 ekin = 0.133442483307288 | erot = 0.931769717472253 | epot = -15.4121366187242 | etot = -14.3469244179446
+749000 ekin = 0.156670445870306 | erot = 0.961850214775123 | epot = -15.465445078751 | etot = -14.3469244181056
+750000 ekin = 0.179678432559483 | erot = 0.989182079581318 | epot = -15.5157849303975 | etot = -14.3469244182567
+751000 ekin = 0.201407869410998 | erot = 1.01246186239011 | epot = -15.5607941501902 | etot = -14.3469244183891
+752000 ekin = 0.220896116993647 | erot = 1.03059489486458 | epot = -15.5984154303538 | etot = -14.3469244184956
+753000 ekin = 0.237330033673532 | erot = 1.04275755405436 | epot = -15.6270120062978 | etot = -14.3469244185699
+754000 ekin = 0.250091813123018 | erot = 1.04843839000158 | epot = -15.6454546217332 | etot = -14.3469244186086
+755000 ekin = 0.258792512711004 | erot = 1.04745640947246 | epot = -15.6531733407939 | etot = -14.3469244186104
+756000 ekin = 0.263288451674333 | erot = 1.03995477192566 | epot = -15.6501676421775 | etot = -14.3469244185775
+757000 ekin = 0.263676771560193 | erot = 1.02636882625117 | epot = -15.6369700163263 | etot = -14.3469244185149
+758000 ekin = 0.26026911254136 | erot = 1.00736953434029 | epot = -15.614563065312 | etot = -14.3469244184303
+759000 ekin = 0.253546114918496 | erot = 0.983786889707304 | epot = -15.5842574229591 | etot = -14.3469244183333
+760000 ekin = 0.244099277130832 | erot = 0.956522062479633 | epot = -15.5475457578442 | etot = -14.3469244182338
+761000 ekin = 0.232569363617151 | erot = 0.926460228927608 | epot = -15.5059540106849 | etot = -14.3469244181402
+762000 ekin = 0.219591140874032 | erot = 0.89439698647236 | epot = -15.460912545405 | etot = -14.3469244180586
+763000 ekin = 0.205752496051951 | erot = 0.860989233734835 | epot = -15.4136661477787 | etot = -14.3469244179919
+764000 ekin = 0.191572474578913 | erot = 0.826736733671275 | epot = -15.3652336261896 | etot = -14.3469244179394
+765000 ekin = 0.177498476038962 | erot = 0.791994441523683 | epot = -15.3164173354606 | etot = -14.3469244178979
+766000 ekin = 0.163918887367193 | erot = 0.757009603863578 | epot = -15.2678529090935 | etot = -14.3469244178628
+767000 ekin = 0.151184677464302 | erot = 0.721973019967792 | epot = -15.2200821152609 | etot = -14.3469244178288
+768000 ekin = 0.13963236378381 | erot = 0.687071627980052 | epot = -15.1736284095559 | etot = -14.346924417792
+769000 ekin = 0.12960128810412 | erot = 0.652530068162133 | epot = -15.1290557740171 | etot = -14.3469244177508
+770000 ekin = 0.121439977376129 | erot = 0.618631856866324 | epot = -15.0869962519483 | etot = -14.3469244177059
+771000 ekin = 0.115499009130786 | erot = 0.585715594426203 | epot = -15.0481390212173 | etot = -14.3469244176603
+772000 ekin = 0.112110693780558 | erot = 0.554147219104634 | epot = -15.0131823305044 | etot = -14.3469244176192
+773000 ekin = 0.111558514942272 | erot = 0.524274533360779 | epot = -14.9827574658911 | etot = -14.3469244175881
+774000 ekin = 0.11404121815634 | erot = 0.49637393595486 | epot = -14.957339571684 | etot = -14.3469244175728
+775000 ekin = 0.119637426595071 | erot = 0.470600656697422 | epot = -14.9371625008698 | etot = -14.3469244175773
+776000 ekin = 0.128276574313581 | erot = 0.44695252473165 | epot = -14.9221535166488 | etot = -14.3469244176036
+777000 ekin = 0.13972086581562 | erot = 0.425253847911144 | epot = -14.9118991313783 | etot = -14.3469244176515
+778000 ekin = 0.153561188519933 | erot = 0.405161486233083 | epot = -14.9056470924711 | etot = -14.3469244177181
+779000 ekin = 0.169227884644345 | erot = 0.386191200029484 | epot = -14.9023435024728 | etot = -14.3469244177989
+780000 ekin = 0.186015535250685 | erot = 0.36776016847043 | epot = -14.9007001216093 | etot = -14.3469244178882
+781000 ekin = 0.203119770346951 | erot = 0.349241656273912 | epot = -14.8992858445999 | etot = -14.3469244179791
+782000 ekin = 0.219683612915017 | erot = 0.330029377467913 | epot = -14.8966374084464 | etot = -14.3469244180634
+783000 ekin = 0.234850658806531 | erot = 0.309610451337473 | epot = -14.891385528277 | etot = -14.346924418133
+784000 ekin = 0.247822012629693 | erot = 0.287645259615969 | epot = -14.8823916904249 | etot = -14.3469244181792
+785000 ekin = 0.257913069556307 | erot = 0.264049395706875 | epot = -14.8688868834573 | etot = -14.3469244181942
+786000 ekin = 0.264605142957395 | erot = 0.239068302663191 | epot = -14.8505978637925 | etot = -14.3469244181719
+787000 ekin = 0.267586197447481 | erot = 0.213331398541013 | epot = -14.8278420140981 | etot = -14.3469244181096
+788000 ekin = 0.266775241958658 | erot = 0.18787175810562 | epot = -14.8015714180729 | etot = -14.3469244180086
+789000 ekin = 0.262326601264137 | erot = 0.164100792100976 | epot = -14.7733518112401 | etot = -14.346924417875
+790000 ekin = 0.254613070148443 | erot = 0.143734116042136 | epot = -14.7452716039086 | etot = -14.346924417718
+791000 ekin = 0.24419014157835 | erot = 0.128672892302961 | epot = -14.7197874514324 | etot = -14.3469244175511
+792000 ekin = 0.231746238606207 | erot = 0.120852046568615 | epot = -14.6995227025632 | etot = -14.3469244173884
+793000 ekin = 0.218045545635368 | erot = 0.122071295330744 | epot = -14.6870412582101 | etot = -14.346924417244
+794000 ekin = 0.203870412008235 | erot = 0.13382643298148 | epot = -14.6846212621206 | etot = -14.3469244171309
+795000 ekin = 0.189969541440828 | erot = 0.157157373980227 | epot = -14.6940513324804 | etot = -14.3469244170594
+796000 ekin = 0.17701662448617 | erot = 0.192527034886163 | epot = -14.7164680764085 | etot = -14.3469244170362
+797000 ekin = 0.16558205433367 | erot = 0.239742131892054 | epot = -14.7522486032895 | etot = -14.3469244170638
+798000 ekin = 0.156118121842313 | erot = 0.297923703586096 | epot = -14.800966242569 | etot = -14.3469244171405
+799000 ekin = 0.148955779724136 | erot = 0.36553145876139 | epot = -14.861411655747 | etot = -14.3469244172615
+800000 ekin = 0.144308947468172 | erot = 0.440441513556274 | epot = -14.9316748784425 | etot = -14.346924417418
+801000 ekin = 0.142280900671962 | erot = 0.520071677695725 | epot = -15.0092769959675 | etot = -14.3469244175998
+802000 ekin = 0.142867335482429 | erot = 0.601542916076817 | epot = -15.0913346693552 | etot = -14.3469244177959
+803000 ekin = 0.145953000623716 | erot = 0.681861473280399 | epot = -15.1747388918997 | etot = -14.3469244179956
+804000 ekin = 0.151303484841032 | erot = 0.758105051406833 | epot = -15.2563329544365 | etot = -14.3469244181886
+805000 ekin = 0.158559634725222 | erot = 0.827599027968973 | epot = -15.3330830810594 | etot = -14.3469244183652
+806000 ekin = 0.167246467076651 | erot = 0.888073783565543 | epot = -15.4022446691571 | etot = -14.3469244185149
+807000 ekin = 0.176808126027322 | erot = 0.93779892957284 | epot = -15.4615314742266 | etot = -14.3469244186264
+808000 ekin = 0.186673657833273 | erot = 0.97569162647097 | epot = -15.5092897029927 | etot = -14.3469244186884
+809000 ekin = 0.196346614164575 | erot = 1.00139325744257 | epot = -15.5446642902986 | etot = -14.3469244186915
+810000 ekin = 0.205499536972883 | erot = 1.01530355559768 | epot = -15.5677275112018 | etot = -14.3469244186312
+811000 ekin = 0.21404806969214 | erot = 1.01855821180907 | epot = -15.5795307000113 | etot = -14.3469244185101
+812000 ekin = 0.222182315872258 | erot = 1.01293901432286 | epot = -15.5820457485346 | etot = -14.3469244183395
+813000 ekin = 0.230344200543388 | erot = 1.00071563099085 | epot = -15.5779842496721 | etot = -14.3469244181378
+814000 ekin = 0.239154206069844 | erot = 0.984432173687126 | epot = -15.5705107976851 | etot = -14.3469244179281
+815000 ekin = 0.249303172363962 | erot = 0.966664216613 | epot = -15.5628918067109 | etot = -14.346924417734
+816000 ekin = 0.261431071645169 | erot = 0.949778186002002 | epot = -15.5581336752237 | etot = -14.3469244175765
+817000 ekin = 0.276014253254455 | erot = 0.935723309532562 | epot = -15.5586619802586 | etot = -14.3469244174715
+818000 ekin = 0.293277598955752 | erot = 0.925878346685862 | epot = -15.5660803630697 | etot = -14.3469244174281
+819000 ekin = 0.313141156139499 | erot = 0.920964715406092 | epot = -15.5810302889938 | etot = -14.3469244174482
+820000 ekin = 0.335204352927865 | erot = 0.921027769680729 | epot = -15.6031565401366 | etot = -14.346924417528
+821000 ekin = 0.358765932022936 | erot = 0.925480729418383 | epot = -15.6311710790991 | etot = -14.3469244176578
+822000 ekin = 0.38287440704462 | erot = 0.933201323493757 | epot = -15.6630001483626 | etot = -14.3469244178242
+823000 ekin = 0.406401815734798 | erot = 0.942668780334329 | epot = -15.6959950140803 | etot = -14.3469244180112
+824000 ekin = 0.428132429579102 | erot = 0.952127409288676 | epot = -15.7271842570692 | etot = -14.3469244182015
+825000 ekin = 0.44685763398518 | erot = 0.959762067750136 | epot = -15.7535441201135 | etot = -14.3469244183782
+826000 ekin = 0.461468340257471 | erot = 0.963870272463393 | epot = -15.7722630312474 | etot = -14.3469244185265
+827000 ekin = 0.471037049344425 | erot = 0.96301597459583 | epot = -15.7809774425748 | etot = -14.3469244186345
+828000 ekin = 0.474883075124187 | erot = 0.956151569479698 | epot = -15.777959063298 | etot = -14.3469244186941
+829000 ekin = 0.472616387906359 | erot = 0.942697831964572 | epot = -15.7622386385731 | etot = -14.3469244187022
+830000 ekin = 0.464157873408223 | erot = 0.922576014068074 | epot = -15.7336583061362 | etot = -14.3469244186599
+831000 ekin = 0.449736228984909 | erot = 0.896191721915709 | epot = -15.6928523694737 | etot = -14.346924418573
+832000 ekin = 0.429863901812289 | erot = 0.864375519009624 | epot = -15.6411638392719 | etot = -14.3469244184499
+833000 ekin = 0.405296118648091 | erot = 0.828289573292706 | epot = -15.5805101102422 | etot = -14.3469244183014
+834000 ekin = 0.376977990590762 | erot = 0.789312416550179 | epot = -15.5132148252798 | etot = -14.3469244181389
+835000 ekin = 0.345984887193879 | erot = 0.748914777289828 | epot = -15.4418240824581 | etot = -14.3469244179744
+836000 ekin = 0.313460895833181 | erot = 0.708538672229402 | epot = -15.3689239858808 | etot = -14.3469244178182
+837000 ekin = 0.28055942990936 | erot = 0.669489976737832 | epot = -15.2969738243264 | etot = -14.3469244176792
+838000 ekin = 0.24838914158496 | erot = 0.632852102658761 | epot = -15.2281656618077 | etot = -14.346924417564
+839000 ekin = 0.217967391246599 | erot = 0.599425655488382 | epot = -15.1643174642119 | etot = -14.3469244174769
+840000 ekin = 0.190182705871723 | erot = 0.569696297621142 | epot = -15.106803420913 | etot = -14.3469244174201
+841000 ekin = 0.16576693478927 | erot = 0.543830613598887 | epot = -15.0565219657812 | etot = -14.346924417393
+842000 ekin = 0.145277164926764 | erot = 0.52169756803458 | epot = -15.0138991503549 | etot = -14.3469244173935
+843000 ekin = 0.129086872444889 | erot = 0.502911180653504 | epot = -14.9789224705161 | etot = -14.3469244174177
+844000 ekin = 0.117385273660472 | erot = 0.486888402210291 | epot = -14.9511980933319 | etot = -14.3469244174611
+845000 ekin = 0.110183439500348 | erot = 0.472915046834843 | epot = -14.9300229038539 | etot = -14.3469244175187
+846000 ekin = 0.107325525832386 | erot = 0.460212285270629 | epot = -14.9144622286888 | etot = -14.3469244175858
+847000 ekin = 0.108503522617093 | erot = 0.447996894652492 | epot = -14.9034248349278 | etot = -14.3469244176582
+848000 ekin = 0.113274278528078 | erot = 0.435530330931474 | epot = -14.8957290271919 | etot = -14.3469244177324
+849000 ekin = 0.121078172566378 | erot = 0.422154596288256 | epot = -14.8901571866604 | etot = -14.3469244178058
+850000 ekin = 0.131259524600327 | erot = 0.407316283641599 | epot = -14.8855002261178 | etot = -14.3469244178759
+851000 ekin = 0.143089412425689 | erot = 0.390583202759771 | epot = -14.8805970331257 | etot = -14.3469244179403
+852000 ekin = 0.155791736776048 | erot = 0.371659611312581 | epot = -14.8743757660846 | etot = -14.346924417996
+853000 ekin = 0.168573012851754 | erot = 0.350405545735336 | epot = -14.8659029766264 | etot = -14.3469244180394
+854000 ekin = 0.18065554831112 | erot = 0.326862991646097 | epot = -14.8544429580235 | etot = -14.3469244180662
+855000 ekin = 0.191312673963152 | erot = 0.301296207718491 | epot = -14.8395332997497 | etot = -14.3469244180681
+856000 ekin = 0.199903875718872 | erot = 0.274225840021934 | epot = -14.8210541337928 | etot = -14.346924418052
+857000 ekin = 0.205907122576352 | erot = 0.246396223385993 | epot = -14.799227763972 | etot = -14.3469244180097
+858000 ekin = 0.208945879779087 | erot = 0.218822023765669 | epot = -14.7746923214864 | etot = -14.3469244179416
+859000 ekin = 0.208808615975914 | erot = 0.192768890951089 | epot = -14.7485019247772 | etot = -14.3469244178502
+860000 ekin = 0.205459256089346 | erot = 0.169700804298604 | epot = -14.7220844781287 | etot = -14.3469244177407
+861000 ekin = 0.199037966002065 | erot = 0.151200179413176 | epot = -14.697162563035 | etot = -14.3469244176198
+862000 ekin = 0.189852571675929 | erot = 0.138867427322869 | epot = -14.6756444164944 | etot = -14.3469244174956
+863000 ekin = 0.178361652807559 | erot = 0.134209498886614 | epot = -14.6594955690717 | etot = -14.3469244173775
+864000 ekin = 0.165150722300554 | erot = 0.138527596057997 | epot = -14.6506027356317 | etot = -14.3469244172732
+865000 ekin = 0.15090284490574 | erot = 0.152813009601633 | epot = -14.6506402716974 | etot = -14.3469244171901
+866000 ekin = 0.136364683753772 | erot = 0.177657839037773 | epot = -14.6609469399262 | etot = -14.3469244171346
+867000 ekin = 0.122308560909601 | erot = 0.213185194011219 | epot = -14.6824181720331 | etot = -14.3469244171122
+868000 ekin = 0.10949097983625 | erot = 0.25900211824924 | epot = -14.7154175152123 | etot = -14.3469244171268
+869000 ekin = 0.0986083993006975 | erot = 0.314168929019375 | epot = -14.7597017455064 | etot = -14.3469244171863
+870000 ekin = 0.0902519251075819 | erot = 0.377176387640053 | epot = -14.8143527300311 | etot = -14.3469244172835
+871000 ekin = 0.0848637274609941 | erot = 0.446042037114349 | epot = -14.8778301819945 | etot = -14.3469244174192
+872000 ekin = 0.0826993889780423 | erot = 0.518370309655426 | epot = -14.9479941162216 | etot = -14.3469244175881
+873000 ekin = 0.0838013373140474 | erot = 0.591464625657159 | epot = -15.0221903807523 | etot = -14.3469244177811
+874000 ekin = 0.0879885933080776 | erot = 0.662479553005228 | epot = -15.0973925643004 | etot = -14.3469244179871
+875000 ekin = 0.0948671330087735 | erot = 0.728602983957745 | epot = -15.1703945351568 | etot = -14.3469244181902
+876000 ekin = 0.103863006585643 | erot = 0.787255626561511 | epot = -15.2380430515218 | etot = -14.3469244183746
+877000 ekin = 0.114277154747331 | erot = 0.836289682218114 | epot = -15.2974912554893 | etot = -14.3469244185239
+878000 ekin = 0.125357073498484 | erot = 0.874165027525457 | epot = -15.3464465196481 | etot = -14.3469244186242
+879000 ekin = 0.136376855759432 | erot = 0.900080713980176 | epot = -15.3833819884055 | etot = -14.3469244186659
+880000 ekin = 0.146714649252343 | erot = 0.914042863001955 | epot = -15.4076819308996 | etot = -14.3469244186453
+881000 ekin = 0.155916148536537 | erot = 0.916857154098676 | epot = -15.4196977212001 | etot = -14.3469244185649
+882000 ekin = 0.163734882125354 | erot = 0.910044327585973 | epot = -15.4207036281452 | etot = -14.3469244184338
+883000 ekin = 0.170144434565291 | erot = 0.895688663882612 | epot = -15.4127575167138 | etot = -14.3469244182659
+884000 ekin = 0.175323147918475 | erot = 0.876239596154867 | epot = -15.3984871621513 | etot = -14.346924418078
+885000 ekin = 0.179616632180382 | erot = 0.854292712288237 | epot = -15.3808337623557 | etot = -14.346924417887
+886000 ekin = 0.18348624395609 | erot = 0.832376759512586 | epot = -15.3627874211773 | etot = -14.3469244177087
+887000 ekin = 0.187452113352447 | erot = 0.812768184531256 | epot = -15.3471447154393 | etot = -14.3469244175556
+888000 ekin = 0.192037796121404 | erot = 0.797346350604492 | epot = -15.3363085641627 | etot = -14.3469244174368
+889000 ekin = 0.197721215038958 | erot = 0.787493786694456 | epot = -15.332139419092 | etot = -14.3469244173586
+890000 ekin = 0.204894226906662 | erot = 0.784039092717852 | epot = -15.3358577369484 | etot = -14.3469244173239
+891000 ekin = 0.213831525603015 | erot = 0.787236656121504 | epot = -15.3479925990579 | etot = -14.3469244173334
+892000 ekin = 0.224668828885589 | erot = 0.796777024066056 | epot = -15.3683702703372 | etot = -14.3469244173855
+893000 ekin = 0.237390225951008 | erot = 0.811823621367181 | epot = -15.3961382647951 | etot = -14.3469244174769
+894000 ekin = 0.251824855453734 | erot = 0.831074136903588 | epot = -15.4298234099591 | etot = -14.3469244176017
+895000 ekin = 0.267653390239361 | erot = 0.852846986505462 | epot = -15.467424794497 | etot = -14.3469244177522
+896000 ekin = 0.284424833768082 | erot = 0.875193748312658 | epot = -15.5065429999986 | etot = -14.3469244179178
+897000 ekin = 0.301583694537205 | erot = 0.896036760562985 | epot = -15.5445448731866 | etot = -14.3469244180864
+898000 ekin = 0.318506647614638 | erot = 0.913327187772175 | epot = -15.5787582536312 | etot = -14.3469244182444
+899000 ekin = 0.334546436484712 | erot = 0.925213552907168 | epot = -15.6066844077699 | etot = -14.346924418378
+900000 ekin = 0.349079311325725 | erot = 0.93020546309173 | epot = -15.6262091928927 | etot = -14.3469244184752
+901000 ekin = 0.361551164878399 | erot = 0.927313882613171 | epot = -15.6357894660185 | etot = -14.3469244185269
+902000 ekin = 0.371517138117034 | erot = 0.916149469900724 | epot = -15.6345910265464 | etot = -14.3469244185286
+903000 ekin = 0.378670081872561 | erot = 0.896964901234819 | epot = -15.622559401588 | etot = -14.3469244184806
+904000 ekin = 0.382854832789589 | erot = 0.870635063949578 | epot = -15.6004143151274 | etot = -14.3469244183882
+905000 ekin = 0.384067426803586 | erot = 0.838578536693358 | epot = -15.5695703817576 | etot = -14.3469244182606
+906000 ekin = 0.382440569002317 | erot = 0.802632321408331 | epot = -15.5319973085202 | etot = -14.3469244181096
+907000 ekin = 0.378218365313086 | erot = 0.764897193569427 | epot = -15.4900399768304 | etot = -14.3469244179478
+908000 ekin = 0.371724182958754 | erot = 0.727572322182685 | epot = -15.4462209229293 | etot = -14.3469244177878
+909000 ekin = 0.363325541892474 | erot = 0.692795411099127 | epot = -15.4030453706326 | etot = -14.346924417641
+910000 ekin = 0.353399413301386 | erot = 0.662499995260034 | epot = -15.3628238260782 | etot = -14.3469244175168
+911000 ekin = 0.342300600259117 | erot = 0.63829650314227 | epot = -15.3275215208241 | etot = -14.3469244174227
+912000 ekin = 0.33033534299893 | erot = 0.62137977123598 | epot = -15.2986395315987 | etot = -14.3469244173638
+913000 ekin = 0.317742100091515 | erot = 0.61246365553193 | epot = -15.2771301729667 | etot = -14.3469244173432
+914000 ekin = 0.304681542187407 | erot = 0.611743199210115 | epot = -15.2633491587588 | etot = -14.3469244173613
+915000 ekin = 0.291237845380493 | erot = 0.618885752237677 | epot = -15.2570480150338 | etot = -14.3469244174157
+916000 ekin = 0.27743288488492 | erot = 0.633053308029278 | epot = -15.257410610415 | etot = -14.3469244175008
+917000 ekin = 0.263253367210239 | erot = 0.652957839818411 | epot = -15.2631356246373 | etot = -14.3469244176087
+918000 ekin = 0.248688007448072 | erot = 0.676948700193529 | epot = -15.2725611253704 | etot = -14.3469244177288
+919000 ekin = 0.233767897975655 | erot = 0.703126277193212 | epot = -15.2838185930194 | etot = -14.3469244178505
+920000 ekin = 0.218599508856299 | erot = 0.729470519202269 | epot = -15.2949944460228 | etot = -14.3469244179643
+921000 ekin = 0.203378423349879 | erot = 0.753969210802749 | epot = -15.3042720522165 | etot = -14.3469244180639
+922000 ekin = 0.188375044689306 | erot = 0.774731562393015 | epot = -15.3100310252291 | etot = -14.3469244181468
+923000 ekin = 0.173891723887871 | erot = 0.790078636443985 | epot = -15.3108947785454 | etot = -14.3469244182135
+924000 ekin = 0.16020189519538 | erot = 0.798611358085645 | epot = -15.3057376715465 | etot = -14.3469244182654
+925000 ekin = 0.147491088837455 | erot = 0.799264912877459 | epot = -15.2936804200171 | etot = -14.3469244183022
+926000 ekin = 0.135821916304755 | erot = 0.791360666718542 | epot = -15.2741070013435 | etot = -14.3469244183202
+927000 ekin = 0.125137918638088 | erot = 0.774661533223366 | epot = -15.2467238701743 | etot = -14.3469244183129
+928000 ekin = 0.11530702801454 | erot = 0.749426327710329 | epot = -15.2116577739975 | etot = -14.3469244182727
+929000 ekin = 0.106190683786866 | erot = 0.716448542762586 | epot = -15.1695636447434 | etot = -14.346924418194
+930000 ekin = 0.0977159832145603 | erot = 0.677060663863959 | epot = -15.1217010651543 | etot = -14.3469244180758
+931000 ekin = 0.0899287820602289 | erot = 0.633089079098441 | epot = -15.0699422790816 | etot = -14.3469244179229
+932000 ekin = 0.0830138011208233 | erot = 0.586755047479338 | epot = -15.016693266346 | etot = -14.3469244177458
+933000 ekin = 0.077278911251646 | erot = 0.540529384572111 | epot = -14.9647327133824 | etot = -14.3469244175587
+934000 ekin = 0.0731101952481434 | erot = 0.496957686916765 | epot = -14.9169922995426 | etot = -14.3469244173777
+935000 ekin = 0.0709095795780857 | erot = 0.458476473003351 | epot = -14.8763104697996 | etot = -14.3469244172182
+936000 ekin = 0.0710277249798064 | erot = 0.427238880350979 | epot = -14.8451910224244 | etot = -14.3469244170936
+937000 ekin = 0.073702889807524 | erot = 0.404963751295442 | epot = -14.8255910581175 | etot = -14.3469244170145
+938000 ekin = 0.0790133241056029 | erot = 0.39281664450203 | epot = -14.8187543855955 | etot = -14.3469244169878
+939000 ekin = 0.0868476155510319 | erot = 0.391327309787097 | epot = -14.825099342355 | etot = -14.3469244170169
+940000 ekin = 0.0968948402598651 | erot = 0.400346070082711 | epot = -14.8441653274439 | etot = -14.3469244171013
+941000 ekin = 0.108654454899696 | erot = 0.419040997167056 | epot = -14.8746198693037 | etot = -14.3469244172369
+942000 ekin = 0.121464465324476 | erot = 0.44593781813666 | epot = -14.9143267008769 | etot = -14.3469244174158
+943000 ekin = 0.134545335782014 | erot = 0.479004069003416 | epot = -14.9604738224117 | etot = -14.3469244176263
+944000 ekin = 0.147056207835982 | erot = 0.515777233485574 | epot = -15.0097578591754 | etot = -14.3469244178538
+945000 ekin = 0.158159189542425 | erot = 0.553533057205034 | epot = -15.0586166648292 | etot = -14.3469244180817
+946000 ekin = 0.167086744362993 | erot = 0.589485171762655 | epot = -15.1034963344174 | etot = -14.3469244182918
+947000 ekin = 0.173206633706712 | erot = 0.621001554249164 | epot = -15.1411326064223 | etot = -14.3469244184665
+948000 ekin = 0.176078592513681 | erot = 0.645818586414389 | epot = -15.1688215975188 | etot = -14.3469244185907
+949000 ekin = 0.175497112125001 | erot = 0.662230940983843 | epot = -15.1846524717625 | etot = -14.3469244186536
+950000 ekin = 0.171515507976151 | erot = 0.669236092727709 | epot = -15.1876760193533 | etot = -14.3469244186494
+951000 ekin = 0.164447934331221 | erot = 0.666616106167765 | epot = -15.1779884590778 | etot = -14.3469244185788
+952000 ekin = 0.154848151257339 | erot = 0.654946073231284 | epot = -15.1567186429373 | etot = -14.3469244184487
+953000 ekin = 0.143466483305397 | erot = 0.635527358254192 | epot = -15.1259182598311 | etot = -14.3469244182715
+954000 ekin = 0.131189168149789 | erot = 0.610253502568457 | epot = -15.0883670887822 | etot = -14.346924418064
+955000 ekin = 0.118966621337177 | erot = 0.581425662321642 | epot = -15.0473167015033 | etot = -14.3469244178445
+956000 ekin = 0.10773844802535 | erot = 0.551540920313241 | epot = -15.0062037859701 | etot = -14.3469244176315
+957000 ekin = 0.0983629414875951 | erot = 0.523079126189122 | epot = -14.9683664851177 | etot = -14.346924417441
+958000 ekin = 0.0915573714225184 | erot = 0.498311522634381 | epot = -14.9367933113425 | etot = -14.3469244172856
+959000 ekin = 0.0878530544802415 | erot = 0.479148172373833 | epot = -14.9139256440275 | etot = -14.3469244171735
+960000 ekin = 0.0875666963891942 | erot = 0.467033061720798 | epot = -14.9015241752194 | etot = -14.3469244171094
+961000 ekin = 0.0907874101315955 | erot = 0.462887918240955 | epot = -14.9005997454659 | etot = -14.3469244170934
+962000 ekin = 0.0973775005328177 | erot = 0.467099876728785 | epot = -14.9114017943848 | etot = -14.3469244171232
+963000 ekin = 0.106984631234051 | erot = 0.47954485263334 | epot = -14.9334539010619 | etot = -14.3469244171945
+964000 ekin = 0.119063228109852 | erot = 0.49963768532262 | epot = -14.9656253307333 | etot = -14.3469244173008
+965000 ekin = 0.132903707627084 | erot = 0.526401142027695 | epot = -15.0062292670902 | etot = -14.3469244174354
+966000 ekin = 0.147669098224653 | erot = 0.558547890000778 | epot = -15.0531414058152 | etot = -14.3469244175898
+967000 ekin = 0.162439545743394 | erot = 0.594571696535476 | epot = -15.1039356600336 | etot = -14.3469244177547
+968000 ekin = 0.176265662095214 | erot = 0.632845587568521 | epot = -15.1560356675831 | etot = -14.3469244179194
+969000 ekin = 0.188231196536799 | erot = 0.671724777876288 | epot = -15.2068803924859 | etot = -14.3469244180728
+970000 ekin = 0.197523626569457 | erot = 0.709650499291997 | epot = -15.2540985440651 | etot = -14.3469244182037
+971000 ekin = 0.203507869014172 | erot = 0.74524770603558 | epot = -15.2956799933516 | etot = -14.3469244183019
+972000 ekin = 0.205794021327184 | erot = 0.777406308364732 | epot = -15.3301247480524 | etot = -14.3469244183604
+973000 ekin = 0.204286425468734 | erot = 0.805334162800434 | epot = -15.3565450066461 | etot = -14.3469244183769
+974000 ekin = 0.199200607199415 | erot = 0.828572548877872 | epot = -15.3746975744317 | etot = -14.3469244183545
+975000 ekin = 0.191038629046927 | erot = 0.846971910056491 | epot = -15.3849349574048 | etot = -14.3469244183014
+976000 ekin = 0.180522245265719 | erot = 0.860635495513346 | epot = -15.3880821590084 | etot = -14.3469244182293
+977000 ekin = 0.168494575894439 | erot = 0.869847459718751 | epot = -15.3852664537634 | etot = -14.3469244181503
+978000 ekin = 0.155810500500433 | erot = 0.875005971774164 | epot = -15.3777408903483 | etot = -14.3469244180737
+979000 ekin = 0.14323939120557 | erot = 0.876578939883901 | epot = -15.3667427490942 | etot = -14.3469244180047
+980000 ekin = 0.131399416152144 | erot = 0.875091167085566 | epot = -15.3534150011813 | etot = -14.3469244179436
+981000 ekin = 0.120732274243601 | erot = 0.87114067445967 | epot = -15.3387973665902 | etot = -14.3469244178869
+982000 ekin = 0.111515262155785 | erot = 0.865432633050529 | epot = -15.3238723130354 | etot = -14.3469244178291
+983000 ekin = 0.103898567527797 | erot = 0.858814520151188 | epot = -15.3096375054445 | etot = -14.3469244177656
+984000 ekin = 0.0979521131529417 | erot = 0.852296187042495 | epot = -15.2971727178888 | etot = -14.3469244176934
+985000 ekin = 0.0937078715971992 | erot = 0.847042079554869 | epot = -15.2876743687657 | etot = -14.3469244176136
+986000 ekin = 0.0911881938213014 | erot = 0.844327841288269 | epot = -15.2824404526402 | etot = -14.3469244175307
+987000 ekin = 0.0904159347372782 | erot = 0.845458478623282 | epot = -15.2827988308132 | etot = -14.3469244174526
+988000 ekin = 0.0914064989670294 | erot = 0.851649854666062 | epot = -15.2899807710236 | etot = -14.3469244173906
+989000 ekin = 0.0941450306222157 | erot = 0.863880091632211 | epot = -15.304949539612 | etot = -14.3469244173576
+990000 ekin = 0.0985542094643197 | erot = 0.882723207426918 | epot = -15.3282018342578 | etot = -14.3469244173666
+991000 ekin = 0.104459912210829 | erot = 0.908184000984392 | epot = -15.3595683306242 | etot = -14.3469244174289
+992000 ekin = 0.111563348110856 | erot = 0.939559694589402 | epot = -15.3980474602513 | etot = -14.3469244175511
+993000 ekin = 0.119428678629932 | erot = 0.975357972502054 | epot = -15.4417110688647 | etot = -14.3469244177327
+994000 ekin = 0.127493851172132 | erot = 1.01330026076336 | epot = -15.4877185298999 | etot = -14.3469244179644
+995000 ekin = 0.135108914161434 | erot = 1.05043137035604 | epot = -15.5324647027456 | etot = -14.3469244182281
+996000 ekin = 0.14160059389786 | erot = 1.08334152565253 | epot = -15.5718665380478 | etot = -14.3469244184974
+997000 ekin = 0.146355428638586 | erot = 1.10848613149088 | epot = -15.6017659788712 | etot = -14.3469244187417
+998000 ekin = 0.148908014821018 | erot = 1.12256656753214 | epot = -15.6183990012836 | etot = -14.3469244189304
+999000 ekin = 0.149017858733595 | erot = 1.12291764563001 | epot = -15.618859923402 | etot = -14.3469244190384
+1000000 ekin = 0.146719318785623 | erot = 1.10783995953222 | epot = -15.6014836973681 | etot = -14.3469244190503
+ 1000000 0.010868098 -1.5605565 0.00040809395 -1.5454764 -0.00014189425
+Loop time of 55.8323 on 4 procs for 1000000 steps with 10 atoms
+
+Performance: 15474.922 tau/day, 17910.790 timesteps/s
+56.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.94063 | 19.123 | 41.178 | 419.6 | 34.25
+Bond | 0.1487 | 0.51838 | 0.96481 | 50.6 | 0.93
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 3.2036 | 4.4382 | 5.6638 | 43.3 | 7.95
+Output | 0.20116 | 0.20498 | 0.20858 | 0.6 | 0.37
+Modify | 0.3062 | 2.1207 | 4.6667 | 129.3 | 3.80
+Other | | 29.43 | | | 52.71
+
+Nlocal: 2.5 ave 6 max 0 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost: 7.5 ave 10 max 4 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs: 16.5 ave 37 max 0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 66
+Ave neighs/atom = 6.6
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:55
diff --git a/examples/USER/cgdna/examples/duplex2/data.duplex2 b/examples/USER/cgdna/examples/duplex2/data.duplex2
new file mode 100644
index 0000000000000000000000000000000000000000..ce1393372e9064a6c5e78c1e3f3bc5fa42c0494d
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex2/data.duplex2
@@ -0,0 +1,97 @@
+# LAMMPS data file
+16 atoms
+16 ellipsoids
+13 bonds
+
+4 atom types
+1 bond types
+
+# System size
+-20.0 20.0 xlo xhi
+-20.0 20.0 ylo yhi
+-20.0 20.0 zlo zhi
+
+# Atom masses for each atom type
+Masses
+
+1 3.1575
+2 3.1575
+3 3.1575
+4 3.1575
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1 1 1
+2 1 1.327449326686445e-01 -4.291282797802268e-01 3.750616346940281e-01 1 1 1
+3 1 4.846081065977281e-01 -7.083497053350921e-01 7.501232693880562e-01 1 1 1
+4 1 9.326735919667459e-01 -7.401241994674285e-01 1.125184904082084e+00 1 1 1
+5 1 1.320419223811347e+00 -5.133520172188747e-01 1.500246538776112e+00 1 1 1
+6 1 1.512394297416339e+00 -1.072512061254991e-01 1.875308173470140e+00 1 1 1
+7 1 1.441536396413952e+00 3.363155369040876e-01 2.250369808164169e+00 1 1 1
+8 1 1.132598224218932e+00 6.623975870343269e-01 2.625431442858197e+00 1 1 1
+9 4 5.873264080332541e-01 7.401241994674285e-01 1.125184904082084e+00 1 1 1
+10 4 1.035391893402272e+00 7.083497053350921e-01 7.501232693880562e-01 1 1 1
+11 4 1.387255067331356e+00 4.291282797802267e-01 3.750616346940281e-01 1 1 1
+12 4 1.520000000000000e+00 1.260981291332700e-33 0.000000000000000e+00 1 1 1
+13 4 3.874017757810680e-01 -6.623975870343268e-01 2.625431442858197e+00 1 1 1
+14 4 7.846360358604798e-02 -3.363155369040874e-01 2.250369808164169e+00 1 1 1
+15 4 7.605702583661333e-03 1.072512061254995e-01 1.875308173470140e+00 1 1 1
+16 4 1.995807761886533e-01 5.133520172188748e-01 1.500246538776112e+00 1 1 1
+
+# Atom-ID, translational, rotational velocity
+Velocities
+
+1 0.0 0.0 0.0 0.0 0.0 0.0
+2 0.0 0.0 0.0 0.0 0.0 0.0
+3 0.0 0.0 0.0 0.0 0.0 0.0
+4 0.0 0.0 0.0 0.0 0.0 0.0
+5 0.0 0.0 0.0 0.0 0.0 0.0
+6 0.0 0.0 0.0 0.0 0.0 0.0
+7 0.0 0.0 0.0 0.0 0.0 0.0
+8 0.0 0.0 0.0 0.0 0.0 0.0
+9 0.0 0.0 0.0 0.0 0.0 0.0
+10 0.0 0.0 0.0 0.0 0.0 0.0
+11 0.0 0.0 0.0 0.0 0.0 0.0
+12 0.0 0.0 0.0 0.0 0.0 0.0
+13 0.0 0.0 0.0 0.0 0.0 0.0
+14 0.0 0.0 0.0 0.0 0.0 0.0
+15 0.0 0.0 0.0 0.0 0.0 0.0
+16 0.0 0.0 0.0 0.0 0.0 0.0
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1 1.1739845031423408 1.1739845031423408 1.1739845031423408 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
+2 1.1739845031423408 1.1739845031423408 1.1739845031423408 9.553364891256060e-01 0.000000000000000e+00 0.000000000000000e+00 2.955202066613395e-01
+3 1.1739845031423408 1.1739845031423408 1.1739845031423408 8.253356149096783e-01 0.000000000000000e+00 0.000000000000000e+00 5.646424733950354e-01
+4 1.1739845031423408 1.1739845031423408 1.1739845031423408 6.216099682706646e-01 0.000000000000000e+00 0.000000000000000e+00 7.833269096274833e-01
+5 1.1739845031423408 1.1739845031423408 1.1739845031423408 3.623577544766736e-01 0.000000000000000e+00 0.000000000000000e+00 9.320390859672263e-01
+6 1.1739845031423408 1.1739845031423408 1.1739845031423408 7.073720166770291e-02 0.000000000000000e+00 0.000000000000000e+00 9.974949866040544e-01
+7 1.1739845031423408 1.1739845031423408 1.1739845031423408 -2.272020946930869e-01 -0.000000000000000e+00 0.000000000000000e+00 9.738476308781953e-01
+8 1.1739845031423408 1.1739845031423408 1.1739845031423408 -5.048461045998575e-01 -0.000000000000000e+00 0.000000000000000e+00 8.632093666488738e-01
+9 1.1739845031423408 1.1739845031423408 1.1739845031423408 4.796493962806427e-17 7.833269096274833e-01 -6.216099682706646e-01 3.806263289803786e-17
+10 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.707093416549944e-17 5.646424733950354e-01 -8.253356149096784e-01 2.218801320830406e-17
+11 1.1739845031423408 1.1739845031423408 1.1739845031423408 6.107895212550935e-17 2.955202066613394e-01 -9.553364891256061e-01 4.331404380149668e-18
+12 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.963096920061075e-17 0.000000000000000e+00 -1.000000000000000e+00 -1.391211590127312e-17
+13 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.285632939302787e-17 8.632093666488739e-01 5.048461045998572e-01 -3.091290830301125e-17
+14 1.1739845031423408 1.1739845031423408 1.1739845031423408 4.136019110019290e-17 9.738476308781953e-01 2.272020946930868e-01 -4.515234267244800e-17
+15 1.1739845031423408 1.1739845031423408 1.1739845031423408 2.616947011741696e-17 9.974949866040544e-01 -7.073720166770313e-02 -5.535845274597425e-17
+16 1.1739845031423408 1.1739845031423408 1.1739845031423408 8.641108308308281e-18 9.320390859672264e-01 -3.623577544766736e-01 -6.061955710708163e-17
+
+# Bond-ID, type, atom pairs
+Bonds
+
+1 1 1 2
+2 1 2 3
+3 1 3 4
+4 1 4 5
+5 1 5 6
+6 1 6 7
+7 1 7 8
+8 1 13 14
+9 1 14 15
+10 1 15 16
+11 1 9 10
+12 1 10 11
+13 1 11 12
diff --git a/examples/USER/cgdna/examples/duplex2/input.duplex2 b/examples/USER/cgdna/examples/duplex2/input.duplex2
new file mode 100644
index 0000000000000000000000000000000000000000..ecb64f87cab6ac48ab99e5b3092efe44904ba491
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex2/input.duplex2
@@ -0,0 +1,75 @@
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+
+set atom * mass 3.1575
+
+group all type 1 4
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+
+#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.1 b/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..43abc7ab7a290804934325f4a121d1f1bd5db256
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.1
@@ -0,0 +1,1161 @@
+LAMMPS (9 Jan 2017)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+dump pos all xyz 1000 traj.${number}.xyz
+dump pos all xyz 1000 traj.2.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.2.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.2.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna_excv, perpetual
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna_stk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna_hbond, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna_xstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna_coaxstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+Memory usage per processor = 5.86834 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5235228 0.036645354 -1.4868774 0.0001381923
+1000 ekin = 1.49614652156894 | erot = 1.75090279645535 | epot = -23.8206831446224 | etot = -20.5736338265981
+2000 ekin = 1.96330012736289 | erot = 2.01587683474859 | epot = -23.8528375009749 | etot = -19.8736605388634
+3000 ekin = 2.62843523750618 | erot = 2.1497507344042 | epot = -23.8391341088199 | etot = -19.0609481369095
+4000 ekin = 2.05927166520202 | erot = 1.47879579795202 | epot = -23.7404684943428 | etot = -20.2024010311888
+5000 ekin = 1.74843327725752 | erot = 2.53286814864032 | epot = -23.6857850284757 | etot = -19.4044836025778
+6000 ekin = 3.24822953413179 | erot = 2.06062391469665 | epot = -23.6013191863072 | etot = -18.2924657374788
+7000 ekin = 3.19456215079309 | erot = 2.70909818041701 | epot = -23.4780749164685 | etot = -17.5744145852584
+8000 ekin = 2.79726303308535 | erot = 2.62875281559834 | epot = -23.3734883547158 | etot = -17.9474725060321
+9000 ekin = 2.69945590080813 | erot = 2.63027986240736 | epot = -23.2335273954655 | etot = -17.90379163225
+10000 ekin = 2.56974141287296 | erot = 1.93933958651996 | epot = -23.0919762641582 | etot = -18.5828952647653
+11000 ekin = 2.32567099277375 | erot = 2.06479523670512 | epot = -22.9353867544319 | etot = -18.544920524953
+12000 ekin = 2.77169402866362 | erot = 2.09830558666258 | epot = -22.8351976672357 | etot = -17.9651980519095
+13000 ekin = 2.69598353689796 | erot = 2.41711201732723 | epot = -22.7400138862432 | etot = -17.626918332018
+14000 ekin = 3.1334579580383 | erot = 2.53532702932999 | epot = -22.6350707598521 | etot = -16.9662857724838
+15000 ekin = 2.9656032532295 | erot = 1.85010119466727 | epot = -22.444762403306 | etot = -17.6290579554092
+16000 ekin = 2.07825989233683 | erot = 2.10063349350032 | epot = -22.2558583689034 | etot = -18.0769649830663
+17000 ekin = 1.88399998360041 | erot = 2.24717723319112 | epot = -22.0127287878664 | etot = -17.8815515710749
+18000 ekin = 2.23828011017454 | erot = 1.26968198789857 | epot = -21.8818104058921 | etot = -18.3738483078189
+19000 ekin = 2.42778846599867 | erot = 2.43113738389864 | epot = -21.7575409167212 | etot = -16.8986150668239
+20000 ekin = 2.5712102550974 | erot = 2.13994990964722 | epot = -21.6294795540322 | etot = -16.9183193892875
+21000 ekin = 3.00348678966044 | erot = 2.43377679054895 | epot = -21.8115117550592 | etot = -16.3742481748498
+22000 ekin = 3.01246007715685 | erot = 1.85491935783156 | epot = -21.9623330321469 | etot = -17.0949535971585
+23000 ekin = 2.68256962957575 | erot = 2.24568926565764 | epot = -21.9838474122309 | etot = -17.0555885169975
+24000 ekin = 2.6475423993399 | erot = 2.79050848426269 | epot = -21.9644015536496 | etot = -16.5263506700471
+25000 ekin = 2.26595912532914 | erot = 2.29826610161447 | epot = -22.0339647378374 | etot = -17.4697395108938
+26000 ekin = 1.57202835672771 | erot = 2.58750277437912 | epot = -22.1251822215437 | etot = -17.9656510904369
+27000 ekin = 1.72904489902234 | erot = 3.8036740578603 | epot = -22.2731730115348 | etot = -16.7404540546521
+28000 ekin = 2.16917898567096 | erot = 2.33197984216678 | epot = -22.4040512543015 | etot = -17.9028924264638
+29000 ekin = 2.03938855139806 | erot = 1.85062463635363 | epot = -22.3849683608754 | etot = -18.4949551731237
+30000 ekin = 2.39112106244584 | erot = 1.90031899258943 | epot = -22.3798820011513 | etot = -18.088441946116
+31000 ekin = 2.59697904005362 | erot = 2.72682318147847 | epot = -22.4247229573759 | etot = -17.1009207358438
+32000 ekin = 2.03064348556913 | erot = 2.81325740339376 | epot = -22.4433623492111 | etot = -17.5994614602482
+33000 ekin = 2.12003453944351 | erot = 3.64050408590927 | epot = -22.3677475127241 | etot = -16.6072088873713
+34000 ekin = 2.34815884189101 | erot = 3.10198857969535 | epot = -22.2650287039369 | etot = -16.8148812823505
+35000 ekin = 2.40810141673499 | erot = 2.02526893619994 | epot = -22.1682708073597 | etot = -17.7349004544247
+36000 ekin = 1.95522222589492 | erot = 1.98630090932157 | epot = -22.0520180584441 | etot = -18.1104949232276
+37000 ekin = 1.5499677208105 | erot = 2.5811965221241 | epot = -22.0224096048277 | etot = -17.8912453618931
+38000 ekin = 2.1808331434996 | erot = 2.86375179949223 | epot = -21.952917190955 | etot = -16.9083322479632
+39000 ekin = 2.5645549996432 | erot = 2.48383083671692 | epot = -21.9282595649983 | etot = -16.8798737286381
+40000 ekin = 2.08751658470928 | erot = 1.90783605943515 | epot = -21.9603977421909 | etot = -17.9650450980464
+41000 ekin = 2.31790617488785 | erot = 2.54990935344173 | epot = -22.0282869488029 | etot = -17.1604714204733
+42000 ekin = 2.62186375880615 | erot = 2.04566423038297 | epot = -21.9917139997844 | etot = -17.3241860105953
+43000 ekin = 2.20338683759008 | erot = 1.67979267989781 | epot = -21.9947916346412 | etot = -18.1116121171533
+44000 ekin = 2.20986274403741 | erot = 2.42833871644383 | epot = -22.0573784343836 | etot = -17.4191769739023
+45000 ekin = 1.62464656382716 | erot = 2.22702024871189 | epot = -22.1658761343864 | etot = -18.3142093218473
+46000 ekin = 1.87407563444095 | erot = 3.00807472253613 | epot = -22.1057520918359 | etot = -17.2236017348588
+47000 ekin = 1.21124263516095 | erot = 1.94911560452689 | epot = -22.026773545862 | etot = -18.8664153061742
+48000 ekin = 2.42257367326737 | erot = 1.92767021493973 | epot = -21.991997857832 | etot = -17.6417539696249
+49000 ekin = 2.29381181597661 | erot = 2.72545454123756 | epot = -22.0164368279871 | etot = -16.9971704707729
+50000 ekin = 2.38783026666503 | erot = 3.43332691187198 | epot = -21.9574968244726 | etot = -16.1363396459356
+51000 ekin = 2.67588258286085 | erot = 1.5350237505573 | epot = -21.9010065269692 | etot = -17.6901001935511
+52000 ekin = 2.98388020287996 | erot = 1.96483260759853 | epot = -21.9432039744631 | etot = -16.9944911639846
+53000 ekin = 2.4694830257379 | erot = 4.21322426818289 | epot = -21.9189775703247 | etot = -15.2362702764039
+54000 ekin = 2.42698190497806 | erot = 2.36285194201269 | epot = -21.8575716220614 | etot = -17.0677377750707
+55000 ekin = 2.25784474600012 | erot = 1.99371371980411 | epot = -21.9596885185457 | etot = -17.7081300527415
+56000 ekin = 2.25712902301484 | erot = 2.23260434648791 | epot = -22.0724977958174 | etot = -17.5827644263146
+57000 ekin = 2.48177857123124 | erot = 2.88986442974916 | epot = -22.1669561426238 | etot = -16.7953131416434
+58000 ekin = 2.51429272224742 | erot = 2.79030217964944 | epot = -22.2096473878118 | etot = -16.905052485915
+59000 ekin = 2.72929518570768 | erot = 2.15447115414733 | epot = -22.2517539626361 | etot = -17.3679876227811
+60000 ekin = 3.32388810344946 | erot = 1.93930951341757 | epot = -22.1797248130297 | etot = -16.9165271961627
+61000 ekin = 2.30671109407827 | erot = 1.77304241052243 | epot = -22.0767437566839 | etot = -17.9969902520832
+62000 ekin = 2.72060955789207 | erot = 1.67802302795827 | epot = -21.8973313663308 | etot = -17.4986987804805
+63000 ekin = 3.56000021372285 | erot = 1.92583738598315 | epot = -21.6723092216463 | etot = -16.1864716219403
+64000 ekin = 3.51177870508452 | erot = 3.13508975405951 | epot = -21.6758915867531 | etot = -15.0290231276091
+65000 ekin = 3.2005301710718 | erot = 3.95264471464508 | epot = -21.6311639350077 | etot = -14.4779890492908
+66000 ekin = 2.72967475559786 | erot = 2.45813553806805 | epot = -21.4448895003835 | etot = -16.2570792067176
+67000 ekin = 2.50343538731808 | erot = 2.13293808102381 | epot = -21.3141525191899 | etot = -16.677779050848
+68000 ekin = 2.46300019104773 | erot = 2.46863210662216 | epot = -21.2892167000905 | etot = -16.3575844024206
+69000 ekin = 2.37584667564673 | erot = 2.7429133984113 | epot = -21.2064635118194 | etot = -16.0877034377614
+70000 ekin = 3.26285356809332 | erot = 2.51042372393916 | epot = -21.41244494353 | etot = -15.6391676514975
+71000 ekin = 2.66913861992221 | erot = 2.55668899980719 | epot = -21.6258201103238 | etot = -16.3999924905944
+72000 ekin = 2.0097120012578 | erot = 2.49698570340542 | epot = -21.7695945678048 | etot = -17.2628968631416
+73000 ekin = 1.79303319582106 | erot = 2.32719504675567 | epot = -21.8344400593072 | etot = -17.7142118167304
+74000 ekin = 3.20975817271137 | erot = 2.17418904048607 | epot = -21.8700785103794 | etot = -16.486131297182
+75000 ekin = 2.62222492512672 | erot = 2.17579607182323 | epot = -21.9098317947431 | etot = -17.1118107977931
+76000 ekin = 2.07553467952231 | erot = 1.94844821886771 | epot = -21.9674330778833 | etot = -17.9434501794933
+77000 ekin = 2.11543332748601 | erot = 2.17317079590665 | epot = -22.0057535117431 | etot = -17.7171493883504
+78000 ekin = 2.54992738699244 | erot = 2.47923008296565 | epot = -21.9685967808522 | etot = -16.9394393108941
+79000 ekin = 3.19569687983596 | erot = 2.48232691611367 | epot = -21.903671848234 | etot = -16.2256480522844
+80000 ekin = 2.47604466394305 | erot = 1.85156321520255 | epot = -21.8097355414508 | etot = -17.4821276623052
+81000 ekin = 2.25712868342627 | erot = 2.20983613398165 | epot = -21.7423170287498 | etot = -17.2753522113419
+82000 ekin = 1.47913218964988 | erot = 2.0041851121057 | epot = -21.6402664076068 | etot = -18.1569491058512
+83000 ekin = 2.12868648791539 | erot = 3.32609240647637 | epot = -21.5959248367401 | etot = -16.1411459423483
+84000 ekin = 2.69571542285034 | erot = 2.05296939088632 | epot = -21.4980288633258 | etot = -16.7493440495891
+85000 ekin = 3.08412978834195 | erot = 2.89128996753952 | epot = -21.4287572209888 | etot = -15.4533374651073
+86000 ekin = 3.35533205809252 | erot = 2.79876669686452 | epot = -21.4656597509508 | etot = -15.3115609959937
+87000 ekin = 3.69461965969307 | erot = 2.3569343421797 | epot = -21.5020700390877 | etot = -15.4505160372149
+88000 ekin = 3.30907405284496 | erot = 2.31420560112812 | epot = -21.5603789816954 | etot = -15.9370993277223
+89000 ekin = 3.44964820949576 | erot = 1.73610578071896 | epot = -21.5684513367001 | etot = -16.3826973464854
+90000 ekin = 2.56335982783638 | erot = 2.20715515602081 | epot = -21.3918390595398 | etot = -16.6213240756826
+91000 ekin = 2.05044701577589 | erot = 2.51747311859856 | epot = -21.302413917125 | etot = -16.7344937827506
+92000 ekin = 2.24456349041457 | erot = 2.17797329723785 | epot = -21.2569243269051 | etot = -16.8343875392527
+93000 ekin = 2.05991638851396 | erot = 3.0663157679957 | epot = -21.3004745196488 | etot = -16.1742423631391
+94000 ekin = 2.13529561133577 | erot = 3.39144877083673 | epot = -21.4496470141993 | etot = -15.9229026320268
+95000 ekin = 2.12045290856944 | erot = 2.04580681198291 | epot = -21.5547366061458 | etot = -17.3884768855935
+96000 ekin = 2.76240529079051 | erot = 1.86545246932512 | epot = -21.5983540475737 | etot = -16.970496287458
+97000 ekin = 1.94679946254824 | erot = 2.78421416223404 | epot = -21.6359997440668 | etot = -16.9049861192845
+98000 ekin = 2.01937946494821 | erot = 2.04792191064503 | epot = -21.6827714303174 | etot = -17.6154700547242
+99000 ekin = 2.54738253369804 | erot = 3.56682710696552 | epot = -21.7840120516968 | etot = -15.6698024110332
+100000 ekin = 1.83070683551319 | erot = 2.40733195432746 | epot = -21.9545949605756 | etot = -17.716556170735
+101000 ekin = 1.69092364273446 | erot = 3.55184081762369 | epot = -21.9449326472819 | etot = -16.7021681869237
+102000 ekin = 1.56386354266932 | erot = 3.32388640215737 | epot = -21.8454554947456 | etot = -16.9577055499189
+103000 ekin = 1.96484526731342 | erot = 2.30983312431385 | epot = -21.7576498161624 | etot = -17.4829714245352
+104000 ekin = 1.97865631050613 | erot = 2.72424316705069 | epot = -21.7337012889912 | etot = -17.0308018114343
+105000 ekin = 1.83487172674599 | erot = 1.94595432696182 | epot = -21.6578347015829 | etot = -17.8770086478751
+106000 ekin = 1.63668971426329 | erot = 1.93925541538114 | epot = -21.6746725484956 | etot = -18.0987274188512
+107000 ekin = 2.51873644620186 | erot = 1.56909017451401 | epot = -21.717051910472 | etot = -17.6292252897561
+108000 ekin = 2.11249075638775 | erot = 2.20525004289612 | epot = -21.6494730552807 | etot = -17.3317322559968
+109000 ekin = 2.24159608872318 | erot = 2.12272495365729 | epot = -21.5207192824738 | etot = -17.1563982400934
+110000 ekin = 1.74916631204129 | erot = 2.51676862919523 | epot = -21.564760211403 | etot = -17.2988252701664
+111000 ekin = 2.27000229652103 | erot = 2.20026869709426 | epot = -21.555114919467 | etot = -17.0848439258517
+112000 ekin = 2.59494936344746 | erot = 2.4134506849391 | epot = -21.503828872006 | etot = -16.4954288236195
+113000 ekin = 2.37886604551589 | erot = 3.07334906424498 | epot = -21.4720747382065 | etot = -16.0198596284456
+114000 ekin = 2.33061189317557 | erot = 2.34781821237221 | epot = -21.4305233344781 | etot = -16.7520932289303
+115000 ekin = 1.67523795253658 | erot = 3.12948144871157 | epot = -21.4720764687519 | etot = -16.6673570675037
+116000 ekin = 1.47744303421873 | erot = 2.26169335286101 | epot = -21.5939720831378 | etot = -17.854835696058
+117000 ekin = 1.69534100159721 | erot = 2.31248398174918 | epot = -21.614925346754 | etot = -17.6071003634076
+118000 ekin = 2.19386318524122 | erot = 2.29352395524597 | epot = -21.576361616007 | etot = -17.0889744755198
+119000 ekin = 2.5191970360062 | erot = 2.43577138611369 | epot = -21.5781474556851 | etot = -16.6231790335653
+120000 ekin = 1.73978870610321 | erot = 2.0767455573787 | epot = -21.4761553083244 | etot = -17.6596210448425
+121000 ekin = 2.77341762423397 | erot = 2.28176731373622 | epot = -21.4407939729028 | etot = -16.3856090349326
+122000 ekin = 3.11617717465276 | erot = 3.31312276327183 | epot = -21.5114556288159 | etot = -15.0821556908913
+123000 ekin = 2.8261393248087 | erot = 3.27886938469141 | epot = -21.5264847290831 | etot = -15.421476019583
+124000 ekin = 2.11382909437848 | erot = 2.81452053245661 | epot = -21.436815394728 | etot = -16.5084657678929
+125000 ekin = 1.71279948621423 | erot = 1.36677369018735 | epot = -21.3250699292745 | etot = -18.2454967528729
+126000 ekin = 2.48128562720636 | erot = 3.14699077916804 | epot = -21.3197029336405 | etot = -15.6914265272661
+127000 ekin = 2.36762702213378 | erot = 2.29157518496135 | epot = -21.1887250041505 | etot = -16.5295227970554
+128000 ekin = 2.72226279046872 | erot = 1.79810330980077 | epot = -21.4896803279505 | etot = -16.9693142276811
+129000 ekin = 2.75003902479996 | erot = 3.02730913902199 | epot = -21.6744401079295 | etot = -15.8970919441076
+130000 ekin = 3.20833295988177 | erot = 2.57661722540566 | epot = -21.7843532672336 | etot = -15.9994030819461
+131000 ekin = 2.58466073110497 | erot = 2.46200041603364 | epot = -21.7883098234092 | etot = -16.7416486762705
+132000 ekin = 2.54907719152379 | erot = 3.33067831174635 | epot = -21.7425792516344 | etot = -15.8628237483643
+133000 ekin = 2.02706942408773 | erot = 2.8185967734756 | epot = -21.6061585400956 | etot = -16.7604923425323
+134000 ekin = 1.5584258802616 | erot = 1.69678989877565 | epot = -21.5506495989678 | etot = -18.2954338199306
+135000 ekin = 2.29861149561909 | erot = 2.12634394485157 | epot = -21.5004378279152 | etot = -17.0754823874445
+136000 ekin = 2.13867447786776 | erot = 3.04028695230161 | epot = -21.3172106469691 | etot = -16.1382492167997
+137000 ekin = 2.74742523938622 | erot = 2.52364273490632 | epot = -21.1711810804974 | etot = -15.9001131062049
+138000 ekin = 3.3532473892815 | erot = 1.79449276204391 | epot = -21.2608232910492 | etot = -16.1130831397238
+139000 ekin = 2.72245549602606 | erot = 1.80503085636647 | epot = -21.46722969876 | etot = -16.9397433463675
+140000 ekin = 2.62974671826399 | erot = 2.50232757968959 | epot = -21.5916593357945 | etot = -16.4595850378409
+141000 ekin = 2.74587325717046 | erot = 2.53242753801884 | epot = -21.6525311380067 | etot = -16.3742303428174
+142000 ekin = 3.41700085868098 | erot = 3.51207555078284 | epot = -21.6095008660998 | etot = -14.680424456636
+143000 ekin = 2.46333450845632 | erot = 2.05297010760178 | epot = -21.594948023874 | etot = -17.0786434078159
+144000 ekin = 3.64729606756692 | erot = 3.02446997506161 | epot = -21.5461160608918 | etot = -14.8743500182633
+145000 ekin = 3.57350961577203 | erot = 2.73467253611214 | epot = -21.4063745862664 | etot = -15.0981924343822
+146000 ekin = 3.83193765182677 | erot = 2.47873385792784 | epot = -21.358207397957 | etot = -15.0475358882024
+147000 ekin = 3.30953986842748 | erot = 2.04170522084985 | epot = -21.2238441144302 | etot = -15.8725990251529
+148000 ekin = 2.6142570336664 | erot = 1.62737844216269 | epot = -21.0020034389606 | etot = -16.7603679631316
+149000 ekin = 2.89562212415436 | erot = 2.27261351545742 | epot = -20.8628627064952 | etot = -15.6946270668835
+150000 ekin = 2.79215503844707 | erot = 2.92954651533703 | epot = -20.8565527520315 | etot = -15.1348511982474
+151000 ekin = 2.14463724952434 | erot = 2.11026835993801 | epot = -20.8281637719935 | etot = -16.5732581625311
+152000 ekin = 2.57274126185354 | erot = 2.59113908272411 | epot = -20.713857462624 | etot = -15.5499771180463
+153000 ekin = 2.10511233760568 | erot = 2.29133241841735 | epot = -20.8042944467176 | etot = -16.4078496906945
+154000 ekin = 2.26903940298296 | erot = 2.57680252716255 | epot = -20.8814036939992 | etot = -16.0355617638537
+155000 ekin = 2.01108094510076 | erot = 3.00392051192604 | epot = -20.8246010194449 | etot = -15.8095995624181
+156000 ekin = 2.13528886629654 | erot = 3.16503370422421 | epot = -20.626968122768 | etot = -15.3266455522473
+157000 ekin = 2.42374043605675 | erot = 1.93008825289415 | epot = -20.6211477594388 | etot = -16.2673190704879
+158000 ekin = 2.17812132963351 | erot = 2.43389128144301 | epot = -20.6720688953379 | etot = -16.0600562842614
+159000 ekin = 2.95924222298297 | erot = 2.27328695819124 | epot = -20.7500316409537 | etot = -15.5175024597795
+160000 ekin = 2.14969499797284 | erot = 2.3911500922807 | epot = -20.8223262594403 | etot = -16.2814811691868
+161000 ekin = 2.07425428667066 | erot = 2.45183719222987 | epot = -20.9028846754549 | etot = -16.3767931965544
+162000 ekin = 1.75729111577613 | erot = 2.60530523569015 | epot = -20.9517367489951 | etot = -16.5891403975288
+163000 ekin = 2.20277636953308 | erot = 1.98530644481471 | epot = -21.0546737394892 | etot = -16.8665909251414
+164000 ekin = 2.79826796183382 | erot = 1.42344840824721 | epot = -21.1610565124881 | etot = -16.9393401424071
+165000 ekin = 2.69798229174462 | erot = 2.31781118839531 | epot = -21.1993587045936 | etot = -16.1835652244537
+166000 ekin = 3.347691561563 | erot = 2.40275118503986 | epot = -21.1991437719739 | etot = -15.4487010253711
+167000 ekin = 2.97948043719232 | erot = 2.01975976280745 | epot = -21.2141517832846 | etot = -16.2149115832848
+168000 ekin = 3.11629700133725 | erot = 1.81589156246057 | epot = -21.2254082320934 | etot = -16.2932196682955
+169000 ekin = 2.23067969350635 | erot = 2.58599426553824 | epot = -21.0323953562046 | etot = -16.21572139716
+170000 ekin = 2.51001635704059 | erot = 2.40849573582857 | epot = -20.7962537985022 | etot = -15.877741705633
+171000 ekin = 1.97662598765208 | erot = 2.37061338477178 | epot = -20.6882812131574 | etot = -16.3410418407335
+172000 ekin = 2.92030927492428 | erot = 3.21214042042896 | epot = -20.6354434205533 | etot = -14.5029937252001
+173000 ekin = 2.63693220687233 | erot = 2.06856546016441 | epot = -20.6284974392497 | etot = -15.922999772213
+174000 ekin = 2.40176110967849 | erot = 2.24965000462307 | epot = -20.6443236375272 | etot = -15.9929125232256
+175000 ekin = 2.67234002154831 | erot = 2.45564751954844 | epot = -20.6199663973604 | etot = -15.4919788562637
+176000 ekin = 2.01673245385969 | erot = 1.9183163407552 | epot = -20.7018386389011 | etot = -16.7667898442862
+177000 ekin = 2.596464795626 | erot = 2.77555896067218 | epot = -20.680831154501 | etot = -15.3088073982028
+178000 ekin = 1.79403744814966 | erot = 2.59658511857168 | epot = -20.6430800433684 | etot = -16.2524574766471
+179000 ekin = 2.50042302146027 | erot = 2.3804509912764 | epot = -20.6726042717689 | etot = -15.7917302590323
+180000 ekin = 1.75245031261165 | erot = 2.4303873469024 | epot = -20.7500122103258 | etot = -16.5671745508117
+181000 ekin = 1.79222190023225 | erot = 2.9995810657549 | epot = -20.6814484132573 | etot = -15.8896454472701
+182000 ekin = 1.66320587744905 | erot = 2.02141629353652 | epot = -20.6093107101904 | etot = -16.9246885392049
+183000 ekin = 2.02763354551119 | erot = 2.76248868330122 | epot = -20.6551126707042 | etot = -15.8649904418918
+184000 ekin = 2.689280625141 | erot = 2.38653242821285 | epot = -20.7221229531514 | etot = -15.6463098997976
+185000 ekin = 2.85555769078968 | erot = 3.20157781317535 | epot = -20.753224344774 | etot = -14.696088840809
+186000 ekin = 3.12742181751061 | erot = 2.43162119123611 | epot = -20.7478016211783 | etot = -15.1887586124316
+187000 ekin = 2.69074637277626 | erot = 3.38748449363916 | epot = -20.7059570599901 | etot = -14.6277261935747
+188000 ekin = 2.90397409317556 | erot = 3.02443513582805 | epot = -20.6580601944958 | etot = -14.7296509654921
+189000 ekin = 2.64499724493202 | erot = 1.85342875921967 | epot = -20.6384234388236 | etot = -16.1399974346719
+190000 ekin = 2.22494381967129 | erot = 1.89311871438147 | epot = -20.6512398366831 | etot = -16.5331773026304
+191000 ekin = 2.29157465664715 | erot = 2.0700453614089 | epot = -20.5939652903896 | etot = -16.2323452723336
+192000 ekin = 2.15052887951929 | erot = 3.12166290778086 | epot = -20.6333128287897 | etot = -15.3611210414895
+193000 ekin = 1.87092924105458 | erot = 1.87941587400645 | epot = -20.5855445122692 | etot = -16.8351993972082
+194000 ekin = 2.37715084522887 | erot = 1.98514836795961 | epot = -20.4486333116777 | etot = -16.0863340984892
+195000 ekin = 3.10737682683424 | erot = 2.12084920255646 | epot = -20.3624082056158 | etot = -15.1341821762251
+196000 ekin = 2.66377584157543 | erot = 2.51611802410215 | epot = -20.3161800341534 | etot = -15.1362861684758
+197000 ekin = 2.557175273057 | erot = 2.13934182607509 | epot = -20.1972494584623 | etot = -15.5007323593303
+198000 ekin = 2.66247910267158 | erot = 1.81382021925719 | epot = -20.2416535082468 | etot = -15.765354186318
+199000 ekin = 2.50843393203803 | erot = 2.28227775412451 | epot = -20.245516881844 | etot = -15.4548051956814
+200000 ekin = 2.85527685835946 | erot = 1.4207535085566 | epot = -20.1743661843673 | etot = -15.8983358174513
+201000 ekin = 2.65092507706535 | erot = 1.58445887490307 | epot = -20.1821958097414 | etot = -15.946811857773
+202000 ekin = 2.26420522884368 | erot = 2.22171385541039 | epot = -20.1532078398483 | etot = -15.6672887555942
+203000 ekin = 2.07842180535065 | erot = 1.93116003098682 | epot = -20.0241969326038 | etot = -16.0146150962663
+204000 ekin = 2.11748699693491 | erot = 1.80837266686098 | epot = -19.9651494882121 | etot = -16.0392898244162
+205000 ekin = 1.25146527073357 | erot = 2.07954981334826 | epot = -20.0099023437528 | etot = -16.6788872596709
+206000 ekin = 1.36328965507963 | erot = 2.21612180676374 | epot = -19.963381256523 | etot = -16.3839697946796
+207000 ekin = 1.81533520672035 | erot = 1.76077603629941 | epot = -20.0190101077108 | etot = -16.4428988646911
+208000 ekin = 1.74823318713219 | erot = 3.36206449544997 | epot = -20.3175771772822 | etot = -15.2072794947
+209000 ekin = 2.5923577770492 | erot = 2.38143199394745 | epot = -20.4531817762058 | etot = -15.4793920052091
+210000 ekin = 3.021348608481 | erot = 3.21241527784008 | epot = -20.5252236672759 | etot = -14.2914597809549
+211000 ekin = 2.39665996855035 | erot = 2.05951351100866 | epot = -20.6417441249186 | etot = -16.1855706453596
+212000 ekin = 2.3235081214966 | erot = 1.95802058636404 | epot = -20.7122012219678 | etot = -16.4306725141072
+213000 ekin = 1.94629207952043 | erot = 2.58883926960584 | epot = -20.8120828304573 | etot = -16.276951481331
+214000 ekin = 1.99258342137161 | erot = 2.5072977885301 | epot = -20.8723291571891 | etot = -16.3724479472874
+215000 ekin = 1.91261753667887 | erot = 3.12501134800246 | epot = -20.8510938105608 | etot = -15.8134649258795
+216000 ekin = 1.9105272540761 | erot = 1.88263843324128 | epot = -20.8756157701734 | etot = -17.082450082856
+217000 ekin = 2.15704524981687 | erot = 1.98636885795902 | epot = -20.9614505069173 | etot = -16.8180363991414
+218000 ekin = 2.52403426297064 | erot = 1.68761689471414 | epot = -20.9835171384937 | etot = -16.7718659808089
+219000 ekin = 2.70259520815989 | erot = 2.18196313984077 | epot = -21.0641635927383 | etot = -16.1796052447376
+220000 ekin = 1.78634533298715 | erot = 2.98389550796977 | epot = -21.0763994740961 | etot = -16.3061586331392
+221000 ekin = 1.85000543747427 | erot = 2.76223911448066 | epot = -21.0751339685298 | etot = -16.4628894165749
+222000 ekin = 2.60901732885337 | erot = 2.87748957848667 | epot = -21.0105669101658 | etot = -15.5240600028257
+223000 ekin = 2.9396913298498 | erot = 1.96251607796715 | epot = -21.0341836716778 | etot = -16.1319762638608
+224000 ekin = 2.69617374345807 | erot = 2.42055295899733 | epot = -20.9692873445945 | etot = -15.8525606421391
+225000 ekin = 1.86627964840671 | erot = 3.43696431183733 | epot = -20.9712141012096 | etot = -15.6679701409656
+226000 ekin = 2.25573239791906 | erot = 2.40070592420066 | epot = -21.0550148122852 | etot = -16.3985764901655
+227000 ekin = 2.63593478722215 | erot = 2.63769879020641 | epot = -21.0956960470276 | etot = -15.8220624695991
+228000 ekin = 1.99028781766327 | erot = 2.28906970548486 | epot = -21.1149959992141 | etot = -16.835638476066
+229000 ekin = 1.75647249193026 | erot = 1.81030124515662 | epot = -21.1928724807747 | etot = -17.6260987436878
+230000 ekin = 2.69662060502401 | erot = 2.22484281026861 | epot = -21.2262690615473 | etot = -16.3048056462547
+231000 ekin = 3.05129947933423 | erot = 2.77935455227377 | epot = -21.2210071317732 | etot = -15.3903531001652
+232000 ekin = 1.73530254825592 | erot = 1.70690642763194 | epot = -21.2414451190463 | etot = -17.7992361431585
+233000 ekin = 1.73446783175374 | erot = 1.56594401711366 | epot = -21.2072395470603 | etot = -17.9068276981929
+234000 ekin = 2.25823447570041 | erot = 2.07351347000649 | epot = -21.138212507355 | etot = -16.8064645616481
+235000 ekin = 1.93196743383772 | erot = 2.49383993682954 | epot = -21.0901594458146 | etot = -16.6643520751474
+236000 ekin = 2.18708564015113 | erot = 1.93799741883138 | epot = -21.0457645041712 | etot = -16.9206814451887
+237000 ekin = 2.31927197737341 | erot = 2.68002429442957 | epot = -21.1116991267122 | etot = -16.1124028549092
+238000 ekin = 2.25707648808441 | erot = 2.71130604918474 | epot = -21.1399399186613 | etot = -16.1715573813922
+239000 ekin = 2.74968690386233 | erot = 2.44110731361885 | epot = -21.093523203159 | etot = -15.9027289856778
+240000 ekin = 3.16181550246157 | erot = 2.15895930936995 | epot = -20.9508561517884 | etot = -15.6300813399569
+241000 ekin = 3.11838290974597 | erot = 2.65399053310228 | epot = -20.8603196248785 | etot = -15.0879461820302
+242000 ekin = 2.1633936819056 | erot = 2.36950819979959 | epot = -20.7961339994622 | etot = -16.263232117757
+243000 ekin = 1.45504775547085 | erot = 2.75429611736436 | epot = -20.7267164023362 | etot = -16.517372529501
+244000 ekin = 1.84854193189792 | erot = 2.39837785157293 | epot = -20.530884885722 | etot = -16.2839651022512
+245000 ekin = 1.98408303504688 | erot = 2.68046618163063 | epot = -20.4132410198281 | etot = -15.7486918031506
+246000 ekin = 2.09640880296742 | erot = 2.41536205534837 | epot = -20.4482333752375 | etot = -15.9364625169217
+247000 ekin = 1.65585462684788 | erot = 2.30761787750362 | epot = -20.4232326856541 | etot = -16.4597601813026
+248000 ekin = 1.87248111087146 | erot = 2.55577268639945 | epot = -20.508890303462 | etot = -16.0806365061911
+249000 ekin = 1.97657113688943 | erot = 2.04750281661186 | epot = -20.631287501152 | etot = -16.6072135476507
+250000 ekin = 1.63999696475991 | erot = 3.33671198556551 | epot = -20.6691841697288 | etot = -15.6924752194034
+251000 ekin = 2.21236015508914 | erot = 3.24698253165775 | epot = -20.6254420215408 | etot = -15.1660993347939
+252000 ekin = 2.08493929877742 | erot = 2.56995142027006 | epot = -20.6585231177128 | etot = -16.0036323986654
+253000 ekin = 1.65758042166635 | erot = 3.15344281058873 | epot = -20.6259819018172 | etot = -15.8149586695621
+254000 ekin = 2.22844036376734 | erot = 2.94733617118919 | epot = -20.4363400719083 | etot = -15.2605635369518
+255000 ekin = 2.37914768460389 | erot = 2.77307969202391 | epot = -20.2912194310751 | etot = -15.1389920544473
+256000 ekin = 1.88103883734878 | erot = 2.62055239014207 | epot = -20.26659793256 | etot = -15.7650067050692
+257000 ekin = 2.10189425499879 | erot = 3.18787211792018 | epot = -20.2122751669514 | etot = -14.9225087940324
+258000 ekin = 2.0191103652464 | erot = 1.85519757104276 | epot = -20.3340734447764 | etot = -16.4597655084872
+259000 ekin = 2.6922167457736 | erot = 2.8664668552165 | epot = -20.489513618079 | etot = -14.9308300170889
+260000 ekin = 2.75370653176992 | erot = 2.19304245845126 | epot = -20.537811855413 | etot = -15.5910628651918
+261000 ekin = 2.79585518014923 | erot = 2.32377822146477 | epot = -20.605602525634 | etot = -15.48596912402
+262000 ekin = 3.54536609742409 | erot = 1.75860156695968 | epot = -20.6458840134888 | etot = -15.341916349105
+263000 ekin = 3.02919569427601 | erot = 2.40011348876971 | epot = -20.630274507631 | etot = -15.2009653245853
+264000 ekin = 2.26895264261873 | erot = 2.04165430847122 | epot = -20.6422876149802 | etot = -16.3316806638903
+265000 ekin = 1.9508075036463 | erot = 2.56756324858484 | epot = -20.6985253023454 | etot = -16.1801545501143
+266000 ekin = 2.46881142774938 | erot = 3.3809446591161 | epot = -20.7753817438694 | etot = -14.9256256570039
+267000 ekin = 1.7853586804105 | erot = 2.28285280843321 | epot = -20.7503581094448 | etot = -16.6821466206011
+268000 ekin = 2.0258128021118 | erot = 3.31200226132994 | epot = -20.7441992179593 | etot = -15.4063841545176
+269000 ekin = 1.95193363262323 | erot = 2.80862821989368 | epot = -20.6952773953212 | etot = -15.9347155428043
+270000 ekin = 2.24049386636217 | erot = 2.67605688080758 | epot = -20.6060018559467 | etot = -15.689451108777
+271000 ekin = 2.18728880979495 | erot = 3.14644835119795 | epot = -20.433774949995 | etot = -15.1000377890021
+272000 ekin = 2.5384506501529 | erot = 2.30767932935392 | epot = -20.3323710221327 | etot = -15.4862410426258
+273000 ekin = 1.91092141816532 | erot = 2.0288411450342 | epot = -20.3323164003355 | etot = -16.392553837136
+274000 ekin = 2.00201077675189 | erot = 2.24739775331959 | epot = -20.4133077351674 | etot = -16.1638992050959
+275000 ekin = 1.90002174167953 | erot = 3.09396604575782 | epot = -20.518857147306 | etot = -15.5248693598686
+276000 ekin = 3.42022624026197 | erot = 2.44500094165597 | epot = -20.5242331063397 | etot = -14.6590059244217
+277000 ekin = 2.52964660025682 | erot = 1.4890438159021 | epot = -20.5529254884842 | etot = -16.5342350723253
+278000 ekin = 2.69300481592805 | erot = 2.21086331794977 | epot = -20.6371726797765 | etot = -15.7333045458987
+279000 ekin = 2.06735415489227 | erot = 2.38222726617699 | epot = -20.7491398905203 | etot = -16.299558469451
+280000 ekin = 2.48860425234569 | erot = 3.56132291580209 | epot = -20.6699548873107 | etot = -14.6200277191629
+281000 ekin = 1.90441163322751 | erot = 1.79497535131644 | epot = -20.7159064319469 | etot = -17.016519447403
+282000 ekin = 2.33095857872675 | erot = 3.04837838088247 | epot = -20.6642460711576 | etot = -15.2849091115484
+283000 ekin = 2.21600229118113 | erot = 2.22472102246679 | epot = -20.6685436394044 | etot = -16.2278203257565
+284000 ekin = 1.75300365697355 | erot = 2.23328987111688 | epot = -20.6627760913328 | etot = -16.6764825632423
+285000 ekin = 2.95523565894042 | erot = 1.78447986094552 | epot = -20.7891440320931 | etot = -16.0494285122072
+286000 ekin = 3.6183458495856 | erot = 1.85964064993696 | epot = -20.8865153333954 | etot = -15.4085288338729
+287000 ekin = 3.45019642375435 | erot = 3.04511814043034 | epot = -20.9873840136492 | etot = -14.4920694494645
+288000 ekin = 3.18720088698851 | erot = 1.57202290309371 | epot = -20.9864009810413 | etot = -16.2271771909591
+289000 ekin = 2.5608478504084 | erot = 2.81445519147575 | epot = -20.9705340879555 | etot = -15.5952310460714
+290000 ekin = 2.72624252203687 | erot = 2.38400173700866 | epot = -21.0105946007182 | etot = -15.9003503416726
+291000 ekin = 2.20033773414283 | erot = 2.34186000362126 | epot = -21.0219813276735 | etot = -16.4797835899094
+292000 ekin = 2.29840042157647 | erot = 2.02209533660268 | epot = -21.1315182276747 | etot = -16.8110224694956
+293000 ekin = 2.33001091331969 | erot = 2.26688501461713 | epot = -21.2386085899366 | etot = -16.6417126619997
+294000 ekin = 2.9410827764982 | erot = 2.84353738982769 | epot = -21.2706598388116 | etot = -15.4860396724857
+295000 ekin = 2.53290399864326 | erot = 2.28544866698066 | epot = -21.3748979385548 | etot = -16.5565452729309
+296000 ekin = 2.16067641375682 | erot = 2.94620070091477 | epot = -21.4337521213085 | etot = -16.3268750066369
+297000 ekin = 2.24926583136354 | erot = 3.25336959976865 | epot = -21.4373527750473 | etot = -15.9347173439151
+298000 ekin = 3.10846313958503 | erot = 2.34646924337333 | epot = -21.4333717530486 | etot = -15.9784393700903
+299000 ekin = 3.31511197641132 | erot = 2.31880709422655 | epot = -21.6554795582022 | etot = -16.0215604875643
+300000 ekin = 3.55361135148054 | erot = 1.34943400999301 | epot = -21.8222050158382 | etot = -16.9191596543646
+301000 ekin = 2.61554795456796 | erot = 3.24257128482351 | epot = -21.8877761264506 | etot = -16.0296568870591
+302000 ekin = 3.21116542816786 | erot = 3.23002664819324 | epot = -21.9212179871791 | etot = -15.480025910818
+303000 ekin = 2.61611282415465 | erot = 2.63872444511488 | epot = -21.9571218374925 | etot = -16.7022845682229
+304000 ekin = 2.26735623403648 | erot = 2.72550942939852 | epot = -21.9299761956721 | etot = -16.9371105322371
+305000 ekin = 2.23627056244713 | erot = 2.34507074243237 | epot = -21.8773560163852 | etot = -17.2960147115057
+306000 ekin = 1.83320616710097 | erot = 2.91717664379726 | epot = -21.7967330907637 | etot = -17.0463502798655
+307000 ekin = 2.40964424913805 | erot = 2.10289567897061 | epot = -21.7258397064498 | etot = -17.2132997783411
+308000 ekin = 2.80398072346264 | erot = 2.676234079123 | epot = -21.7487485522248 | etot = -16.2685337496392
+309000 ekin = 2.27419525677768 | erot = 2.14960452543898 | epot = -21.7454606813031 | etot = -17.3216608990865
+310000 ekin = 2.51411324313689 | erot = 3.15443787212902 | epot = -21.7178786708583 | etot = -16.0493275555924
+311000 ekin = 2.35385094375374 | erot = 3.02222153592898 | epot = -21.6661482443677 | etot = -16.290075764685
+312000 ekin = 1.9069671045072 | erot = 3.26421951450961 | epot = -21.565697188217 | etot = -16.3945105692002
+313000 ekin = 1.71276993890253 | erot = 2.09939260940189 | epot = -21.5791878084186 | etot = -17.7670252601142
+314000 ekin = 2.33355472127616 | erot = 2.49813735947728 | epot = -21.5763460572024 | etot = -16.7446539764489
+315000 ekin = 2.65663736549478 | erot = 2.05740101522504 | epot = -21.6374256968268 | etot = -16.923387316107
+316000 ekin = 2.12214655919903 | erot = 1.75034258186842 | epot = -21.6350740155222 | etot = -17.7625848744547
+317000 ekin = 2.12694407785258 | erot = 1.98845011056189 | epot = -21.5848780687075 | etot = -17.469483880293
+318000 ekin = 2.1975939573631 | erot = 1.87817664459909 | epot = -21.5091314688958 | etot = -17.4333608669336
+319000 ekin = 1.85514163119059 | erot = 1.66418826395233 | epot = -21.2899233608572 | etot = -17.7705934657143
+320000 ekin = 2.52575993990282 | erot = 3.02952891590936 | epot = -21.1566922708423 | etot = -15.6014034150301
+321000 ekin = 1.90683773096804 | erot = 2.64035785855325 | epot = -21.1515505039891 | etot = -16.6043549144678
+322000 ekin = 1.93649467426924 | erot = 3.26342971956961 | epot = -21.0206283277041 | etot = -15.8207039338652
+323000 ekin = 2.02934789466049 | erot = 2.10129691891688 | epot = -20.9959583500593 | etot = -16.8653135364819
+324000 ekin = 2.22003247513426 | erot = 2.46095391808464 | epot = -21.0972773793232 | etot = -16.4162909861043
+325000 ekin = 2.63468656798802 | erot = 2.34463844530994 | epot = -21.1587478639544 | etot = -16.1794228506564
+326000 ekin = 1.78422348096676 | erot = 1.96771020959121 | epot = -21.1986567208758 | etot = -17.4467230303178
+327000 ekin = 2.95746239225788 | erot = 1.69681818413058 | epot = -21.2352353568296 | etot = -16.5809547804411
+328000 ekin = 2.73064453428836 | erot = 1.912154581859 | epot = -21.2297006702592 | etot = -16.5869015541118
+329000 ekin = 3.01456283113019 | erot = 3.13889409060927 | epot = -21.2717645235956 | etot = -15.1183076018561
+330000 ekin = 2.8689183797262 | erot = 1.99800278523285 | epot = -21.2607129387917 | etot = -16.3937917738326
+331000 ekin = 2.29553859998838 | erot = 2.07553686607886 | epot = -21.260368071885 | etot = -16.8892926058178
+332000 ekin = 2.41227920570138 | erot = 3.19125383020808 | epot = -21.3664428637389 | etot = -15.7629098278294
+333000 ekin = 2.4411704967475 | erot = 2.65877672941607 | epot = -21.460865728296 | etot = -16.3609185021325
+334000 ekin = 2.38061268197667 | erot = 2.93885193062897 | epot = -21.4514660171312 | etot = -16.1320014045255
+335000 ekin = 2.18761603807232 | erot = 3.53985212384991 | epot = -21.4183348050987 | etot = -15.6908666431765
+336000 ekin = 2.57441467403215 | erot = 2.11868417141348 | epot = -21.3427769419826 | etot = -16.649678096537
+337000 ekin = 2.70625222028215 | erot = 2.68369907455042 | epot = -21.2551457061692 | etot = -15.8651944113366
+338000 ekin = 1.86562070893093 | erot = 2.21584746568673 | epot = -21.27176267581 | etot = -17.1902945011923
+339000 ekin = 1.65018309757757 | erot = 2.49790847152423 | epot = -21.3119871266396 | etot = -17.1638955575378
+340000 ekin = 1.49737372551595 | erot = 4.08205312815813 | epot = -21.3095231110827 | etot = -15.7300962574086
+341000 ekin = 1.65544487065718 | erot = 2.82846211687792 | epot = -21.29905937568 | etot = -16.8151523881449
+342000 ekin = 2.00432683391074 | erot = 2.76638971865879 | epot = -21.4087317365127 | etot = -16.6380151839431
+343000 ekin = 2.67724086419087 | erot = 3.19911741367153 | epot = -21.5425473474903 | etot = -15.6661890696279
+344000 ekin = 1.78955534353061 | erot = 2.20059174068329 | epot = -21.607993254716 | etot = -17.6178461705021
+345000 ekin = 1.60321450605523 | erot = 1.85380147904902 | epot = -21.6376317669468 | etot = -18.1806157818426
+346000 ekin = 1.81033933381631 | erot = 1.77876965714342 | epot = -21.5654882466792 | etot = -17.9763792557195
+347000 ekin = 1.56665362484892 | erot = 2.59842849381189 | epot = -21.5853644913392 | etot = -17.4202823726783
+348000 ekin = 2.1891296235447 | erot = 2.95533432121614 | epot = -21.6038607363686 | etot = -16.4593967916078
+349000 ekin = 1.83988001145192 | erot = 1.93734222429266 | epot = -21.6544071025198 | etot = -17.8771848667753
+350000 ekin = 1.76771364656952 | erot = 2.58082579541487 | epot = -21.6172179606052 | etot = -17.2686785186208
+351000 ekin = 1.74501894371194 | erot = 2.87139543229852 | epot = -21.6594840936747 | etot = -17.0430697176643
+352000 ekin = 2.78310268928366 | erot = 2.05677350762103 | epot = -21.7729254467349 | etot = -16.9330492498302
+353000 ekin = 3.48581132480198 | erot = 1.44246638891711 | epot = -21.7646797586441 | etot = -16.836402044925
+354000 ekin = 3.38899814422358 | erot = 2.22715878367274 | epot = -21.5998371444193 | etot = -15.983680216523
+355000 ekin = 2.05832358053849 | erot = 2.98806548152301 | epot = -21.5440693578496 | etot = -16.4976802957881
+356000 ekin = 2.02605282707893 | erot = 3.32787371152422 | epot = -21.60458051301 | etot = -16.2506539744069
+357000 ekin = 2.62623948801936 | erot = 2.5668732083491 | epot = -21.5887363178738 | etot = -16.3956236215053
+358000 ekin = 2.55397672056473 | erot = 2.27325911137645 | epot = -21.5605847835478 | etot = -16.7333489516067
+359000 ekin = 3.19049251829501 | erot = 2.47117136656472 | epot = -21.6065019253802 | etot = -15.9448380405205
+360000 ekin = 2.52835227647441 | erot = 1.96951566658165 | epot = -21.6253780930116 | etot = -17.1275101499555
+361000 ekin = 2.57610170320501 | erot = 2.52891167750394 | epot = -21.6588053756155 | etot = -16.5537919949066
+362000 ekin = 2.39133195084537 | erot = 3.87402777311636 | epot = -21.6493305296327 | etot = -15.3839708056709
+363000 ekin = 3.03778777305797 | erot = 1.99737759852887 | epot = -21.6115393977517 | etot = -16.5763740261648
+364000 ekin = 2.354457935593 | erot = 1.80190238475035 | epot = -21.5311010453585 | etot = -17.3747407250151
+365000 ekin = 2.24541828504304 | erot = 2.83562386881841 | epot = -21.4728295194754 | etot = -16.391787365614
+366000 ekin = 2.38289400921674 | erot = 1.90900991208482 | epot = -21.4776644549371 | etot = -17.1857605336355
+367000 ekin = 2.88573323602154 | erot = 2.45976000666774 | epot = -21.5074797993045 | etot = -16.1619865566152
+368000 ekin = 2.84696386474004 | erot = 2.15738999795743 | epot = -21.558047308783 | etot = -16.5536934460855
+369000 ekin = 2.14598790360665 | erot = 2.85665722695151 | epot = -21.5712058554246 | etot = -16.5685607248664
+370000 ekin = 2.45995751796479 | erot = 2.13906949999212 | epot = -21.579646227793 | etot = -16.9806192098361
+371000 ekin = 2.04304311042444 | erot = 3.56307011704743 | epot = -21.5587566075787 | etot = -15.9526433801068
+372000 ekin = 1.64419740274728 | erot = 3.34270406789499 | epot = -21.4729434759048 | etot = -16.4860420052625
+373000 ekin = 2.04917512505782 | erot = 2.77057278950262 | epot = -21.3900414171205 | etot = -16.57029350256
+374000 ekin = 2.57375472227783 | erot = 3.54733149585067 | epot = -21.4347502506358 | etot = -15.3136640325073
+375000 ekin = 2.41112806833676 | erot = 2.92869703610369 | epot = -21.4377733260237 | etot = -16.0979482215833
+376000 ekin = 3.32837907583806 | erot = 3.31243091347022 | epot = -21.4931981087552 | etot = -14.8523881194469
+377000 ekin = 3.15405418687127 | erot = 2.74014161209841 | epot = -21.5192446040409 | etot = -15.6250488050712
+378000 ekin = 1.45609497402487 | erot = 2.746240891451 | epot = -21.6317947947176 | etot = -17.4294589292417
+379000 ekin = 1.81797882355638 | erot = 2.60630883749014 | epot = -21.6958438560916 | etot = -17.2715561950451
+380000 ekin = 2.4049964903951 | erot = 2.89186249603684 | epot = -21.7082268480227 | etot = -16.4113678615908
+381000 ekin = 2.64842636682713 | erot = 2.26219748822054 | epot = -21.7057215716817 | etot = -16.795097716634
+382000 ekin = 2.47752913729401 | erot = 2.04210769124612 | epot = -21.6449478425138 | etot = -17.1253110139736
+383000 ekin = 2.00524261472868 | erot = 2.56230948998176 | epot = -21.7068571117492 | etot = -17.1393050070387
+384000 ekin = 2.17158176945692 | erot = 2.19494825800454 | epot = -21.7763765404188 | etot = -17.4098465129574
+385000 ekin = 1.96249613499807 | erot = 1.63825710986943 | epot = -21.8547831390568 | etot = -18.2540298941893
+386000 ekin = 1.61183135296493 | erot = 1.32933647781102 | epot = -21.9006064505069 | etot = -18.9594386197309
+387000 ekin = 2.22280022789527 | erot = 1.7212718845201 | epot = -21.8931615769585 | etot = -17.9490894645432
+388000 ekin = 1.97946751936565 | erot = 1.93671552288826 | epot = -21.8029424660794 | etot = -17.8867594238255
+389000 ekin = 2.53452259152407 | erot = 2.27886730071627 | epot = -21.7230124224866 | etot = -16.9096225302462
+390000 ekin = 2.09808545964642 | erot = 1.90819879760451 | epot = -21.6199451171109 | etot = -17.61366085986
+391000 ekin = 1.94761965487069 | erot = 2.37532739178619 | epot = -21.6426154474748 | etot = -17.319668400818
+392000 ekin = 2.20198832348046 | erot = 2.92162492844665 | epot = -21.6315891435669 | etot = -16.5079758916398
+393000 ekin = 2.23024810985359 | erot = 3.17664353812268 | epot = -21.7466426622035 | etot = -16.3397510142273
+394000 ekin = 2.04975854379136 | erot = 2.18756379665949 | epot = -21.7724963585807 | etot = -17.5351740181299
+395000 ekin = 1.93125208483951 | erot = 2.47484259718974 | epot = -21.8005615761774 | etot = -17.3944668941482
+396000 ekin = 2.08855299022101 | erot = 2.00872035951221 | epot = -21.8970360812688 | etot = -17.7997627315356
+397000 ekin = 2.38313554841971 | erot = 1.6626426444786 | epot = -22.0081597563849 | etot = -17.9623815634866
+398000 ekin = 3.58203910519114 | erot = 2.51998644809578 | epot = -22.135935788923 | etot = -16.0339102356361
+399000 ekin = 2.62576319033925 | erot = 1.77033646771359 | epot = -22.2111758457576 | etot = -17.8150761877047
+400000 ekin = 2.53194786091805 | erot = 2.08742566508416 | epot = -22.2735361658196 | etot = -17.6541626398174
+401000 ekin = 2.09353988672169 | erot = 2.14852070765912 | epot = -22.3335178716604 | etot = -18.0914572772796
+402000 ekin = 2.46958182980051 | erot = 2.12502299270244 | epot = -22.3482347718228 | etot = -17.7536299493199
+403000 ekin = 2.58921628014648 | erot = 2.86164638643827 | epot = -22.4689097911232 | etot = -17.0180471245385
+404000 ekin = 2.20068343839647 | erot = 2.65286316017676 | epot = -22.5709170704123 | etot = -17.7173704718391
+405000 ekin = 2.55084498775187 | erot = 2.40299222324449 | epot = -22.6095926196068 | etot = -17.6557554086104
+406000 ekin = 2.28354188810392 | erot = 2.24431559943121 | epot = -22.6637840541874 | etot = -18.1359265666523
+407000 ekin = 2.02398740329228 | erot = 2.8101776368585 | epot = -22.6179032895878 | etot = -17.783738249437
+408000 ekin = 2.65254413795653 | erot = 2.56567568161306 | epot = -22.5483281140291 | etot = -17.3301082944595
+409000 ekin = 2.39750881803924 | erot = 2.2689457836846 | epot = -22.4550040048052 | etot = -17.7885494030814
+410000 ekin = 2.06074940315708 | erot = 1.94173792265166 | epot = -22.4807201906406 | etot = -18.4782328648318
+411000 ekin = 1.83887405641594 | erot = 2.61243815905079 | epot = -22.4116641553337 | etot = -17.960351939867
+412000 ekin = 1.90261936248518 | erot = 2.66652402938538 | epot = -22.3483127872247 | etot = -17.7791693953542
+413000 ekin = 2.35040395303007 | erot = 2.67353862568847 | epot = -22.2669306424464 | etot = -17.2429880637279
+414000 ekin = 2.30906286858981 | erot = 1.73717215860278 | epot = -22.1755688584688 | etot = -18.1293338312762
+415000 ekin = 2.66126184459019 | erot = 2.4541743638471 | epot = -22.2128164905017 | etot = -17.0973802820644
+416000 ekin = 2.08583759668813 | erot = 2.78856791721225 | epot = -22.2822090371761 | etot = -17.4078035232757
+417000 ekin = 1.97590755563817 | erot = 1.98448427965859 | epot = -22.3172250233213 | etot = -18.3568331880245
+418000 ekin = 2.36791833812251 | erot = 2.60674472977792 | epot = -22.3137100626847 | etot = -17.3390469947842
+419000 ekin = 3.04291724621694 | erot = 2.60836216313033 | epot = -22.3291789432706 | etot = -16.6778995339234
+420000 ekin = 2.70227847563318 | erot = 2.41241205610074 | epot = -22.3057841525394 | etot = -17.1910936208055
+421000 ekin = 2.68869665064885 | erot = 1.75098151650989 | epot = -22.3388090554844 | etot = -17.8991308883257
+422000 ekin = 2.78253839361924 | erot = 1.6509849969053 | epot = -22.3509410814692 | etot = -17.9174176909447
+423000 ekin = 2.12248855672709 | erot = 2.62902021314661 | epot = -22.2712034672441 | etot = -17.5196946973704
+424000 ekin = 1.90224363434238 | erot = 2.35797907949598 | epot = -22.2433169528076 | etot = -17.9830942389693
+425000 ekin = 2.42208265055435 | erot = 1.96281712740698 | epot = -22.2841824428991 | etot = -17.8992826649377
+426000 ekin = 2.279955299376 | erot = 2.64131293979659 | epot = -22.3032535079096 | etot = -17.381985268737
+427000 ekin = 1.89577487365929 | erot = 2.1304845752962 | epot = -22.4563531750397 | etot = -18.4300937260842
+428000 ekin = 2.04310258327089 | erot = 2.38569153533084 | epot = -22.5789812358696 | etot = -18.1501871172679
+429000 ekin = 1.84622338082266 | erot = 2.1140509494917 | epot = -22.6032901567132 | etot = -18.6430158263988
+430000 ekin = 2.35986577783182 | erot = 2.18145644752177 | epot = -22.5970422815811 | etot = -18.0557200562275
+431000 ekin = 2.53177003969584 | erot = 2.42607807110941 | epot = -22.6611682494862 | etot = -17.703320138681
+432000 ekin = 2.85630679058592 | erot = 2.20581048106816 | epot = -22.6675586279766 | etot = -17.6054413563225
+433000 ekin = 2.19963930240401 | erot = 1.65725782961866 | epot = -22.7597124014623 | etot = -18.9028152694396
+434000 ekin = 2.5767579420883 | erot = 2.34568734468727 | epot = -22.801146280054 | etot = -17.8787009932784
+435000 ekin = 2.22627480230278 | erot = 2.52934264555169 | epot = -22.697988754355 | etot = -17.9423713065006
+436000 ekin = 2.26611864703752 | erot = 2.75260757590819 | epot = -22.6629192269998 | etot = -17.6441930040541
+437000 ekin = 1.56842780040921 | erot = 3.31770066147579 | epot = -22.6347940638884 | etot = -17.7486656020034
+438000 ekin = 1.43673935943818 | erot = 2.60577604507581 | epot = -22.5559711452626 | etot = -18.5134557407487
+439000 ekin = 2.20693046036964 | erot = 1.9143100564349 | epot = -22.5223334665821 | etot = -18.4010929497776
+440000 ekin = 2.52454995811092 | erot = 3.02948215045584 | epot = -22.5335335971412 | etot = -16.9795014885744
+441000 ekin = 2.87918170447636 | erot = 2.51412577321534 | epot = -22.5074801577229 | etot = -17.1141726800312
+442000 ekin = 2.9951003850504 | erot = 2.87306492263687 | epot = -22.4840356143845 | etot = -16.6158703066972
+443000 ekin = 2.06184557402961 | erot = 1.71209924039528 | epot = -22.4115055062377 | etot = -18.6375606918128
+444000 ekin = 2.0845269242276 | erot = 2.19951342154761 | epot = -22.3384019057583 | etot = -18.0543615599831
+445000 ekin = 2.20236703589156 | erot = 2.12787562957442 | epot = -22.2110928626112 | etot = -17.8808501971452
+446000 ekin = 2.37927959569598 | erot = 2.40667168727805 | epot = -22.1614581930009 | etot = -17.3755069100269
+447000 ekin = 2.19225299124282 | erot = 2.44858105761773 | epot = -22.2198617394008 | etot = -17.5790276905403
+448000 ekin = 2.26628177761013 | erot = 1.92055428906536 | epot = -22.3704938762956 | etot = -18.1836578096201
+449000 ekin = 2.1863376785868 | erot = 2.32759241994406 | epot = -22.4864491804698 | etot = -17.9725190819389
+450000 ekin = 2.85307292466019 | erot = 1.93864083044021 | epot = -22.4601746256218 | etot = -17.6684608705214
+451000 ekin = 2.22889573274113 | erot = 2.11523223509484 | epot = -22.5311638878134 | etot = -18.1870359199775
+452000 ekin = 2.53280991956706 | erot = 2.32162597184345 | epot = -22.5943081994437 | etot = -17.7398723080332
+453000 ekin = 2.19676398681661 | erot = 1.7529259082636 | epot = -22.5638554452483 | etot = -18.614165550168
+454000 ekin = 2.26252896030123 | erot = 2.58056026758191 | epot = -22.4864008383403 | etot = -17.6433116104571
+455000 ekin = 1.8935428420212 | erot = 2.76066100080015 | epot = -22.2202784241855 | etot = -17.5660745813642
+456000 ekin = 1.91861826692114 | erot = 2.52548464598102 | epot = -22.0216544177274 | etot = -17.5775515048253
+457000 ekin = 2.60857680405757 | erot = 2.42561815728531 | epot = -21.9164899200122 | etot = -16.8822949586693
+458000 ekin = 1.98863469559211 | erot = 1.97254138924828 | epot = -21.8232453897655 | etot = -17.8620693049251
+459000 ekin = 1.75825763326612 | erot = 2.44787553142306 | epot = -21.7704043388938 | etot = -17.5642711742046
+460000 ekin = 2.01726219015756 | erot = 2.11943234813282 | epot = -21.8014472362485 | etot = -17.6647526979581
+461000 ekin = 1.6225243555458 | erot = 1.30619199047089 | epot = -21.8662229032443 | etot = -18.9375065572276
+462000 ekin = 2.36728919414015 | erot = 1.35967714397883 | epot = -21.9987625484566 | etot = -18.2717962103376
+463000 ekin = 2.68689192698175 | erot = 2.11246201196036 | epot = -22.1317162096485 | etot = -17.3323622707064
+464000 ekin = 2.70698519296897 | erot = 3.67774573501368 | epot = -22.2623572075929 | etot = -15.8776262796102
+465000 ekin = 2.01578885855778 | erot = 2.2369794498662 | epot = -22.4428608532701 | etot = -18.1900925448461
+466000 ekin = 2.12982324575509 | erot = 2.94906925981975 | epot = -22.5491773567419 | etot = -17.4702848511671
+467000 ekin = 2.50723779102992 | erot = 2.18134015017481 | epot = -22.7690295785156 | etot = -18.0804516373109
+468000 ekin = 1.96919080542229 | erot = 1.64435979815682 | epot = -22.9093588596105 | etot = -19.2958082560314
+469000 ekin = 2.48427610779055 | erot = 2.64382658554158 | epot = -22.9750140331235 | etot = -17.8469113397914
+470000 ekin = 2.87203328930808 | erot = 3.21320987832445 | epot = -22.9823743833004 | etot = -16.8971312156679
+471000 ekin = 2.37115819970267 | erot = 1.70210826406189 | epot = -22.9568900563753 | etot = -18.8836235926107
+472000 ekin = 2.21528494404151 | erot = 1.98346314164222 | epot = -22.9194636564959 | etot = -18.7207155708122
+473000 ekin = 2.35913411582376 | erot = 2.8684436354563 | epot = -22.8576431835933 | etot = -17.6300654323132
+474000 ekin = 2.24139318497163 | erot = 2.57322838981765 | epot = -22.705667453929 | etot = -17.8910458791397
+475000 ekin = 2.46228446093344 | erot = 1.96194107966179 | epot = -22.5688073196695 | etot = -18.1445817790742
+476000 ekin = 2.1974792180477 | erot = 2.59512386423189 | epot = -22.5874492653929 | etot = -17.7948461831133
+477000 ekin = 2.42095698384426 | erot = 3.49472268437452 | epot = -22.5000629485617 | etot = -16.5843832803429
+478000 ekin = 2.26723785724923 | erot = 2.72865949629316 | epot = -22.356202485645 | etot = -17.3603051321026
+479000 ekin = 1.25220409451656 | erot = 3.02866907573214 | epot = -22.3362823482691 | etot = -18.0554091780204
+480000 ekin = 2.03952592960038 | erot = 2.17467506564845 | epot = -22.3621549333217 | etot = -18.1479539380728
+481000 ekin = 2.56576009430004 | erot = 3.22342432147736 | epot = -22.4505061647748 | etot = -16.6613217489974
+482000 ekin = 3.38854038087328 | erot = 2.37643898862111 | epot = -22.4286451817005 | etot = -16.6636658122061
+483000 ekin = 3.19068985841847 | erot = 2.47689408920791 | epot = -22.416137342464 | etot = -16.7485533948377
+484000 ekin = 2.85012170833275 | erot = 2.5075031534822 | epot = -22.4246172333373 | etot = -17.0669923715224
+485000 ekin = 3.42664746547314 | erot = 2.3900467090211 | epot = -22.3774845275087 | etot = -16.5607903530144
+486000 ekin = 2.02778897040689 | erot = 1.73971673829797 | epot = -22.3542896200677 | etot = -18.5867839113629
+487000 ekin = 2.75010491749964 | erot = 2.44289728662022 | epot = -22.4091819250318 | etot = -17.2161797209119
+488000 ekin = 1.87624887517825 | erot = 2.58254098251458 | epot = -22.4922718586683 | etot = -18.0334820009755
+489000 ekin = 2.17648759874384 | erot = 2.90789507206728 | epot = -22.5505836829342 | etot = -17.4662010121231
+490000 ekin = 2.41144899886644 | erot = 2.36011746123945 | epot = -22.4752556640755 | etot = -17.7036892039696
+491000 ekin = 2.54272003229715 | erot = 2.63178389586436 | epot = -22.5026752276747 | etot = -17.3281712995132
+492000 ekin = 3.41903137172034 | erot = 2.18170021522651 | epot = -22.5196365452277 | etot = -16.9189049582808
+493000 ekin = 3.41956519575512 | erot = 2.35814189535009 | epot = -22.4357685546762 | etot = -16.658061463571
+494000 ekin = 3.6043152159956 | erot = 2.2222224126157 | epot = -22.4648652738414 | etot = -16.6383276452301
+495000 ekin = 2.58437091225196 | erot = 2.20413308312874 | epot = -22.4931067037267 | etot = -17.704602708346
+496000 ekin = 2.00184095196136 | erot = 3.5835767735553 | epot = -22.5766663903561 | etot = -16.9912486648395
+497000 ekin = 2.24610197964457 | erot = 2.51524988747094 | epot = -22.6547222619241 | etot = -17.8933703948086
+498000 ekin = 1.76081371626709 | erot = 2.42460681574596 | epot = -22.6536941436365 | etot = -18.4682736116235
+499000 ekin = 2.49030963829955 | erot = 2.77031052401072 | epot = -22.7099727973283 | etot = -17.449352635018
+500000 ekin = 2.8911937559541 | erot = 2.23132873849218 | epot = -22.8081840572304 | etot = -17.6856615627841
+501000 ekin = 3.00964533556032 | erot = 1.95557257667153 | epot = -22.8024760855085 | etot = -17.8372581732767
+502000 ekin = 2.87490716368509 | erot = 1.80763764351073 | epot = -22.8113151136988 | etot = -18.128770306503
+503000 ekin = 2.58119646361634 | erot = 2.91986881741509 | epot = -22.8408579060815 | etot = -17.3397926250501
+504000 ekin = 2.94799459276651 | erot = 2.67311831876346 | epot = -22.7858425640526 | etot = -17.1647296525227
+505000 ekin = 2.97556174335231 | erot = 2.6021340761357 | epot = -22.8253443664715 | etot = -17.2476485469834
+506000 ekin = 2.14275841470529 | erot = 1.94368460581855 | epot = -22.8374572296378 | etot = -18.751014209114
+507000 ekin = 2.26440612500993 | erot = 2.68367806288698 | epot = -22.7590348722895 | etot = -17.8109506843926
+508000 ekin = 2.61389844539954 | erot = 1.99721145710526 | epot = -22.74057291802 | etot = -18.1294630155152
+509000 ekin = 2.86497535107953 | erot = 2.89724083539383 | epot = -22.7612292090323 | etot = -16.999013022559
+510000 ekin = 2.29578429732506 | erot = 2.79357652989331 | epot = -22.8742717225598 | etot = -17.7849108953414
+511000 ekin = 2.92175496177088 | erot = 2.17801888132103 | epot = -23.0272934650581 | etot = -17.9275196219661
+512000 ekin = 2.21161814044742 | erot = 2.29321541760658 | epot = -23.1056330877545 | etot = -18.6007995297005
+513000 ekin = 1.64173624709882 | erot = 2.88100709001452 | epot = -23.0918115961441 | etot = -18.5690682590307
+514000 ekin = 1.63911543595501 | erot = 2.25644879419951 | epot = -23.0028701310898 | etot = -19.1073059009353
+515000 ekin = 1.81551896403223 | erot = 1.7777357240063 | epot = -22.9120926830134 | etot = -19.3188379949749
+516000 ekin = 2.76372530802026 | erot = 1.5558245098552 | epot = -22.7983047144682 | etot = -18.4787548965928
+517000 ekin = 2.30582370180542 | erot = 2.09958748245503 | epot = -22.7470346269496 | etot = -18.3416234426891
+518000 ekin = 1.86418330432711 | erot = 2.4974208729535 | epot = -22.6484784509305 | etot = -18.2868742736499
+519000 ekin = 1.49497258555233 | erot = 1.63842914152282 | epot = -22.6014742923577 | etot = -19.4680725652825
+520000 ekin = 2.10841607672415 | erot = 1.91191183627132 | epot = -22.6173308292104 | etot = -18.597002916215
+521000 ekin = 1.91093348082291 | erot = 2.07925880440904 | epot = -22.6567432272172 | etot = -18.6665509419853
+522000 ekin = 2.65182375935499 | erot = 2.15548142423173 | epot = -22.6438369136238 | etot = -17.8365317300371
+523000 ekin = 2.25930264252768 | erot = 1.64239259727062 | epot = -22.6253294022494 | etot = -18.7236341624511
+524000 ekin = 2.30372766871913 | erot = 2.12371714570675 | epot = -22.6409251947073 | etot = -18.2134803802814
+525000 ekin = 2.12397236082601 | erot = 2.06916547900274 | epot = -22.7265420934686 | etot = -18.5334042536399
+526000 ekin = 2.43790396515343 | erot = 2.29982095537994 | epot = -22.8219758614985 | etot = -18.0842509409651
+527000 ekin = 3.02808067723561 | erot = 1.79187164231417 | epot = -22.8417733966017 | etot = -18.0218210770519
+528000 ekin = 2.59646670409619 | erot = 2.48584904036086 | epot = -22.7981897964687 | etot = -17.7158740520117
+529000 ekin = 2.45272406242915 | erot = 1.88760348618214 | epot = -22.7107427940118 | etot = -18.3704152454005
+530000 ekin = 3.45441440346761 | erot = 3.28679089340644 | epot = -22.5501481943249 | etot = -15.8089428974509
+531000 ekin = 2.57693842800569 | erot = 2.27790389305737 | epot = -22.3557132436309 | etot = -17.5008709225678
+532000 ekin = 2.83173645926259 | erot = 1.8213880643654 | epot = -22.4274703529717 | etot = -17.7743458293437
+533000 ekin = 2.36997073119182 | erot = 2.08945355002546 | epot = -22.6123520992764 | etot = -18.1529278180591
+534000 ekin = 2.57257109931599 | erot = 2.01726301439314 | epot = -22.7483020739612 | etot = -18.158467960252
+535000 ekin = 2.60308771837481 | erot = 2.06535941947569 | epot = -22.8455361423231 | etot = -18.1770890044726
+536000 ekin = 2.55824382433147 | erot = 1.92646508507963 | epot = -22.8703866745222 | etot = -18.3856777651111
+537000 ekin = 1.72608227447866 | erot = 2.12639399907797 | epot = -22.9788620687226 | etot = -19.126385795166
+538000 ekin = 2.1413792027729 | erot = 2.76313862516515 | epot = -23.0456436903675 | etot = -18.1411258624294
+539000 ekin = 2.26247959768505 | erot = 2.30946863223704 | epot = -23.1225819062541 | etot = -18.550633676332
+540000 ekin = 2.41111825623182 | erot = 1.69936742906455 | epot = -23.1981464879943 | etot = -19.087660802698
+541000 ekin = 2.6774444997706 | erot = 2.50307035937279 | epot = -23.2510684494615 | etot = -18.0705535903181
+542000 ekin = 2.77186372641086 | erot = 2.09468227991447 | epot = -23.2869283144508 | etot = -18.4203823081255
+543000 ekin = 2.86842337329678 | erot = 1.87190704551836 | epot = -23.2498281664778 | etot = -18.5094977476627
+544000 ekin = 2.2321772378533 | erot = 1.5024809581434 | epot = -23.2771134230827 | etot = -19.542455227086
+545000 ekin = 1.71119691863762 | erot = 2.56774238245726 | epot = -23.277255700007 | etot = -18.9983163989121
+546000 ekin = 2.41932973677052 | erot = 1.8535315185976 | epot = -23.3005463676621 | etot = -19.027685112294
+547000 ekin = 2.45633435596147 | erot = 2.43365125460756 | epot = -23.3295820464273 | etot = -18.4395964358583
+548000 ekin = 2.38811919638401 | erot = 2.45676099538133 | epot = -23.36999955548 | etot = -18.5251193637147
+549000 ekin = 2.62534824032246 | erot = 2.10284482232597 | epot = -23.4236623651064 | etot = -18.695469302458
+550000 ekin = 1.93948110215118 | erot = 1.84742932091326 | epot = -23.4483078590916 | etot = -19.6613974360271
+551000 ekin = 2.37903634668432 | erot = 2.07008458283881 | epot = -23.3990845756884 | etot = -18.9499636461652
+552000 ekin = 2.66001690739601 | erot = 1.46574411559078 | epot = -23.2705193599855 | etot = -19.1447583369988
+553000 ekin = 1.71008718543916 | erot = 2.65557277795237 | epot = -23.1206297972463 | etot = -18.7549698338547
+554000 ekin = 2.27696834050487 | erot = 2.41985505714944 | epot = -23.1068947536865 | etot = -18.4100713560322
+555000 ekin = 3.33983819455203 | erot = 1.66629906474562 | epot = -23.1095187419151 | etot = -18.1033814826175
+556000 ekin = 2.85799210161215 | erot = 2.57654726677535 | epot = -23.0179727059999 | etot = -17.5834333376124
+557000 ekin = 2.88279901682265 | erot = 3.15715022366155 | epot = -22.9456694965013 | etot = -16.9057202560171
+558000 ekin = 2.9355412844513 | erot = 2.66098734328802 | epot = -22.8746794541816 | etot = -17.2781508264423
+559000 ekin = 2.58338766005815 | erot = 3.23732327789229 | epot = -22.8716674030229 | etot = -17.0509564650725
+560000 ekin = 2.40005088801869 | erot = 2.39117516246565 | epot = -22.8600933061552 | etot = -18.0688672556708
+561000 ekin = 2.05220607385372 | erot = 2.88956506649181 | epot = -22.7866453096748 | etot = -17.8448741693293
+562000 ekin = 2.24061016254908 | erot = 3.58604987029966 | epot = -22.6532122655787 | etot = -16.82655223273
+563000 ekin = 3.22956890193908 | erot = 2.29786756003781 | epot = -22.6265193533623 | etot = -17.0990828913854
+564000 ekin = 2.36733168015321 | erot = 2.39257558806458 | epot = -22.5697481826172 | etot = -17.8098409143994
+565000 ekin = 2.78048770270402 | erot = 2.19646518750745 | epot = -22.5757496243798 | etot = -17.5987967341683
+566000 ekin = 2.36414549147584 | erot = 2.19825901738832 | epot = -22.5853103986455 | etot = -18.0229058897814
+567000 ekin = 2.51918528428742 | erot = 2.00841662707703 | epot = -22.6486412170556 | etot = -18.1210393056911
+568000 ekin = 2.92569797365026 | erot = 1.96631421918423 | epot = -22.669288684113 | etot = -17.7772764912785
+569000 ekin = 3.51767603755687 | erot = 2.0607738167664 | epot = -22.6794578230173 | etot = -17.1010079686941
+570000 ekin = 2.76056292576924 | erot = 2.36299539743679 | epot = -22.7678914350256 | etot = -17.6443331118196
+571000 ekin = 1.96008997311209 | erot = 2.87245436976437 | epot = -22.7288858418191 | etot = -17.8963414989427
+572000 ekin = 2.3424852719602 | erot = 2.37703389559693 | epot = -22.6983708692194 | etot = -17.9788517016623
+573000 ekin = 1.81825853879456 | erot = 2.32101827223239 | epot = -22.7757845873528 | etot = -18.6365077763259
+574000 ekin = 2.31724869073812 | erot = 2.58666417285682 | epot = -22.8974585815943 | etot = -17.9935457179993
+575000 ekin = 2.61138345223248 | erot = 2.75613764118012 | epot = -23.0310467655492 | etot = -17.6635256721366
+576000 ekin = 2.40395999026971 | erot = 3.28503770514819 | epot = -23.1169303836563 | etot = -17.4279326882384
+577000 ekin = 2.61766272689904 | erot = 2.30328079387445 | epot = -23.168720327508 | etot = -18.2477768067345
+578000 ekin = 2.71094975778466 | erot = 2.31241425321245 | epot = -23.2144214877114 | etot = -18.1910574767143
+579000 ekin = 2.79450600763458 | erot = 1.71942277029397 | epot = -23.2034565459673 | etot = -18.6895277680388
+580000 ekin = 2.40252602398883 | erot = 2.91405859594554 | epot = -23.2660214199906 | etot = -17.9494368000562
+581000 ekin = 2.54284652977336 | erot = 2.61963219579774 | epot = -23.289855981042 | etot = -18.1273772554709
+582000 ekin = 2.25575563933864 | erot = 3.20023412907568 | epot = -23.3049700850473 | etot = -17.848980316633
+583000 ekin = 1.76700409864496 | erot = 2.80805964323758 | epot = -23.3582619111184 | etot = -18.7831981692359
+584000 ekin = 1.94026548788633 | erot = 1.75253493269759 | epot = -23.3980055024499 | etot = -19.7052050818659
+585000 ekin = 2.11782654542928 | erot = 2.12132987306104 | epot = -23.4390161572097 | etot = -19.1998597387194
+586000 ekin = 2.01079704557504 | erot = 2.01223131756095 | epot = -23.3792546815825 | etot = -19.3562263184465
+587000 ekin = 3.59259989390999 | erot = 1.83556977492656 | epot = -23.3163523226119 | etot = -17.8881826537753
+588000 ekin = 3.5135649673437 | erot = 2.25203337889236 | epot = -23.2294127963913 | etot = -17.4638144501553
+589000 ekin = 2.68600812424628 | erot = 3.07371262888985 | epot = -23.1147229295058 | etot = -17.3550021763697
+590000 ekin = 1.56154738189097 | erot = 2.08521834833552 | epot = -22.9720871019525 | etot = -19.325321371726
+591000 ekin = 1.72171395721382 | erot = 1.76198425072012 | epot = -22.9073424686997 | etot = -19.4236442607657
+592000 ekin = 2.44487401110621 | erot = 2.52194851494713 | epot = -22.8763312916551 | etot = -17.9095087656018
+593000 ekin = 2.40682938218928 | erot = 1.74309381204776 | epot = -22.7899539144807 | etot = -18.6400307202436
+594000 ekin = 2.01464996324476 | erot = 2.08315723575428 | epot = -22.7247329868024 | etot = -18.6269257878033
+595000 ekin = 2.56881571482067 | erot = 2.04984693164096 | epot = -22.6651016372782 | etot = -18.0464389908165
+596000 ekin = 2.71679105286111 | erot = 2.16197115436821 | epot = -22.755097899522 | etot = -17.8763356922927
+597000 ekin = 3.06947411951294 | erot = 3.12360558190318 | epot = -22.8029593294055 | etot = -16.6098796279894
+598000 ekin = 3.38345194408757 | erot = 2.80135684058951 | epot = -22.7880530405226 | etot = -16.6032442558456
+599000 ekin = 2.21586803727828 | erot = 3.43716758166175 | epot = -22.6749519445406 | etot = -17.0219163256006
+600000 ekin = 2.26305688324464 | erot = 2.56212752424681 | epot = -22.6730034254274 | etot = -17.847819017936
+601000 ekin = 3.03509235343941 | erot = 2.79442999547383 | epot = -22.734647411921 | etot = -16.9051250630077
+602000 ekin = 2.46012998835647 | erot = 2.40110587465811 | epot = -22.7705277134656 | etot = -17.9092918504511
+603000 ekin = 2.09511646975678 | erot = 2.01544643046261 | epot = -22.8061202896727 | etot = -18.6955573894533
+604000 ekin = 2.76324521893373 | erot = 3.15289679471268 | epot = -22.8385049439267 | etot = -16.9223629302803
+605000 ekin = 2.72366015577712 | erot = 2.07352797157065 | epot = -22.8676553458294 | etot = -18.0704672184816
+606000 ekin = 2.97149775086525 | erot = 2.07191591116779 | epot = -22.8206124387401 | etot = -17.7771987767071
+607000 ekin = 2.83077295706936 | erot = 2.38265933003195 | epot = -22.8253001087221 | etot = -17.6118678216208
+608000 ekin = 3.54019275189278 | erot = 2.48517365800966 | epot = -22.7278107683279 | etot = -16.7024443584254
+609000 ekin = 2.52970582403747 | erot = 2.26599966508194 | epot = -22.7444168160702 | etot = -17.9487113269508
+610000 ekin = 2.81167042645134 | erot = 2.15497701023101 | epot = -22.6645133107222 | etot = -17.6978658740399
+611000 ekin = 3.57985806642754 | erot = 2.20253647328378 | epot = -22.6104106271484 | etot = -16.828016087437
+612000 ekin = 2.68170385420386 | erot = 2.45081251917598 | epot = -22.471342542201 | etot = -17.3388261688212
+613000 ekin = 2.71757229329995 | erot = 2.14737795454944 | epot = -22.3680203451498 | etot = -17.5030700973004
+614000 ekin = 2.55862809181612 | erot = 1.99746275200928 | epot = -22.2762965390528 | etot = -17.7202056952274
+615000 ekin = 2.08075469113547 | erot = 2.39341185440542 | epot = -22.3011176700783 | etot = -17.8269511245374
+616000 ekin = 1.61354277850625 | erot = 2.43758812450685 | epot = -22.3158327862878 | etot = -18.2647018832747
+617000 ekin = 2.38385577019387 | erot = 2.58789161414797 | epot = -22.2927145956816 | etot = -17.3209672113397
+618000 ekin = 2.1624637268594 | erot = 2.70733060219859 | epot = -22.1685487669012 | etot = -17.2987544378432
+619000 ekin = 1.97310036817616 | erot = 2.0547962602342 | epot = -22.1207269794995 | etot = -18.0928303510891
+620000 ekin = 3.06444143052193 | erot = 2.13960832215378 | epot = -22.1985299892613 | etot = -16.9944802365856
+621000 ekin = 3.02403064347998 | erot = 1.58798723824674 | epot = -22.2397822367298 | etot = -17.6277643550031
+622000 ekin = 2.24347098065913 | erot = 2.45040095886604 | epot = -22.1405188109816 | etot = -17.4466468714565
+623000 ekin = 2.25975550713651 | erot = 3.0755918354261 | epot = -22.2269542496338 | etot = -16.8916069070712
+624000 ekin = 2.33819395507996 | erot = 2.60937861621265 | epot = -22.3174411294913 | etot = -17.3698685581987
+625000 ekin = 2.71636004079031 | erot = 2.36906334304018 | epot = -22.4352533757859 | etot = -17.3498299919554
+626000 ekin = 2.9942119965515 | erot = 2.0917334433819 | epot = -22.5831785626996 | etot = -17.4972331227662
+627000 ekin = 2.36465546912617 | erot = 2.29880940109473 | epot = -22.5930517899215 | etot = -17.9295869197006
+628000 ekin = 2.44103083874624 | erot = 2.24980619150817 | epot = -22.4598758964303 | etot = -17.7690388661759
+629000 ekin = 2.67555577000719 | erot = 1.90498139993814 | epot = -22.4530807818355 | etot = -17.8725436118902
+630000 ekin = 3.18278532339318 | erot = 2.40866685485677 | epot = -22.4039686115835 | etot = -16.8125164333336
+631000 ekin = 2.34919564608349 | erot = 3.24565856940496 | epot = -22.3117609529608 | etot = -16.7169067374723
+632000 ekin = 2.54148134264909 | erot = 2.50889060343123 | epot = -22.2166190619896 | etot = -17.1662471159092
+633000 ekin = 2.35513489407161 | erot = 1.92106374481323 | epot = -22.1599130786073 | etot = -17.8837144397225
+634000 ekin = 2.33363625948256 | erot = 2.02664062149114 | epot = -22.1087915256026 | etot = -17.7485146446289
+635000 ekin = 2.25809727632839 | erot = 1.98412308441337 | epot = -22.1231820398472 | etot = -17.8809616791054
+636000 ekin = 2.19171937927526 | erot = 2.77878310684204 | epot = -22.1602782350235 | etot = -17.1897757489062
+637000 ekin = 1.8703045872991 | erot = 2.65338462419176 | epot = -22.2131599703017 | etot = -17.6894707588108
+638000 ekin = 2.47448385713562 | erot = 3.10973171915314 | epot = -22.132557616454 | etot = -16.5483420401652
+639000 ekin = 2.46425162293844 | erot = 2.54301571687772 | epot = -22.1352397370754 | etot = -17.1279723972592
+640000 ekin = 2.06779846433502 | erot = 2.25863096229537 | epot = -22.133324001043 | etot = -17.8068945744126
+641000 ekin = 2.51420977029057 | erot = 3.48147164918116 | epot = -21.9927438976399 | etot = -15.9970624781682
+642000 ekin = 3.25941380865491 | erot = 2.14327037043075 | epot = -21.7909045799795 | etot = -16.3882204008938
+643000 ekin = 2.87594068985329 | erot = 2.39121216686753 | epot = -21.7386708235976 | etot = -16.4715179668768
+644000 ekin = 3.05267798445108 | erot = 1.97223992609541 | epot = -21.711119566455 | etot = -16.6862016559085
+645000 ekin = 3.97747533951958 | erot = 1.90139864023395 | epot = -21.6792365212208 | etot = -15.8003625414672
+646000 ekin = 2.26496317498414 | erot = 1.91347776540779 | epot = -21.3640674775461 | etot = -17.1856265371542
+647000 ekin = 2.25705976321773 | erot = 2.2251704333087 | epot = -21.3285955088783 | etot = -16.8463653123519
+648000 ekin = 2.74309332773773 | erot = 2.0378086612431 | epot = -21.2864426418472 | etot = -16.5055406528664
+649000 ekin = 2.57232273667561 | erot = 3.24406603038167 | epot = -21.3469631466195 | etot = -15.5305743795622
+650000 ekin = 3.83179275274753 | erot = 2.40786911548917 | epot = -21.2974237047639 | etot = -15.0577618365272
+651000 ekin = 3.25129824842764 | erot = 2.3456807410208 | epot = -21.0203220361447 | etot = -15.4233430466963
+652000 ekin = 2.41590253204401 | erot = 3.05060759968443 | epot = -20.8939361982151 | etot = -15.4274260664867
+653000 ekin = 2.62377947105273 | erot = 2.51240843564757 | epot = -20.9294198091069 | etot = -15.7932319024066
+654000 ekin = 2.13444982651012 | erot = 2.09073998631798 | epot = -21.0247321954783 | etot = -16.7995423826502
+655000 ekin = 2.202354526925 | erot = 2.12835098574131 | epot = -21.000829732842 | etot = -16.6701242201757
+656000 ekin = 2.33600625780253 | erot = 2.1766597109209 | epot = -21.0590412514054 | etot = -16.546375282682
+657000 ekin = 2.6711126705092 | erot = 2.24230059614119 | epot = -21.3259587695329 | etot = -16.4125455028825
+658000 ekin = 2.99877302889965 | erot = 2.59461044654234 | epot = -21.5172653324986 | etot = -15.9238818570566
+659000 ekin = 2.86774927143017 | erot = 3.48828507663091 | epot = -21.6109018237552 | etot = -15.2548674756941
+660000 ekin = 2.86378650292104 | erot = 1.65327844848683 | epot = -21.6743833926933 | etot = -17.1573184412855
+661000 ekin = 3.09229324206611 | erot = 1.94689884834588 | epot = -21.8421996475346 | etot = -16.8030075571227
+662000 ekin = 2.95196828682346 | erot = 2.18327735810374 | epot = -21.96201415181 | etot = -16.8267685068828
+663000 ekin = 1.86224125109761 | erot = 2.47490508426981 | epot = -22.0091469965445 | etot = -17.6720006611771
+664000 ekin = 1.34645871601273 | erot = 1.40181825710943 | epot = -22.099550122817 | etot = -19.3512731496949
+665000 ekin = 1.54086083567109 | erot = 2.26752810662201 | epot = -22.1775292519906 | etot = -18.3691403096975
+666000 ekin = 2.3971461869084 | erot = 1.80649660410513 | epot = -22.3452668816492 | etot = -18.1416240906357
+667000 ekin = 2.70329046065599 | erot = 2.33697159708628 | epot = -22.5261519229475 | etot = -17.4858898652053
+668000 ekin = 2.69270891599371 | erot = 3.21663072261303 | epot = -22.6108951280334 | etot = -16.7015554894266
+669000 ekin = 3.26366331637589 | erot = 2.47780525067578 | epot = -22.6371109703962 | etot = -16.8956424033446
+670000 ekin = 2.41298685190294 | erot = 1.99670437773339 | epot = -22.5355070934359 | etot = -18.1258158637996
+671000 ekin = 2.26491375042325 | erot = 2.9769991329896 | epot = -22.4727318999357 | etot = -17.2308190165229
+672000 ekin = 2.90261096565601 | erot = 2.54161879624573 | epot = -22.4317711604558 | etot = -16.987541398554
+673000 ekin = 3.41156030925649 | erot = 2.37378872327824 | epot = -22.3021895636004 | etot = -16.5168405310656
+674000 ekin = 3.10477482763725 | erot = 2.09047277029697 | epot = -22.2338458192814 | etot = -17.0385982213472
+675000 ekin = 2.4000281501263 | erot = 1.52955571805565 | epot = -22.1580642891839 | etot = -18.228480421002
+676000 ekin = 2.48941973847918 | erot = 2.24684140470604 | epot = -22.1091666146161 | etot = -17.3729054714309
+677000 ekin = 2.78204391072917 | erot = 1.92184844521127 | epot = -22.1562954493975 | etot = -17.4524030934571
+678000 ekin = 2.80353258677748 | erot = 1.6286780848986 | epot = -22.1523513812289 | etot = -17.7201407095528
+679000 ekin = 2.3633053158439 | erot = 2.72418879076625 | epot = -22.2383120599295 | etot = -17.1508179533194
+680000 ekin = 2.61727434799869 | erot = 2.9406716025485 | epot = -22.3815606107244 | etot = -16.8236146601772
+681000 ekin = 1.9985838534923 | erot = 2.5859783723861 | epot = -22.3998537929889 | etot = -17.8152915671105
+682000 ekin = 2.20386520402187 | erot = 2.68872639007809 | epot = -22.3033636806429 | etot = -17.410772086543
+683000 ekin = 2.41825004466021 | erot = 2.13292717173989 | epot = -22.2011895113592 | etot = -17.6500122949591
+684000 ekin = 2.99162967323366 | erot = 2.65257817373383 | epot = -22.1507067708335 | etot = -16.506498923866
+685000 ekin = 3.06089031051298 | erot = 2.12477620529345 | epot = -22.0886616279519 | etot = -16.9029951121454
+686000 ekin = 2.58674499266539 | erot = 2.39131817698421 | epot = -22.0060276209034 | etot = -17.0279644512538
+687000 ekin = 2.76912508551221 | erot = 1.85681871843683 | epot = -21.9558731896631 | etot = -17.3299293857141
+688000 ekin = 1.86282519110033 | erot = 2.08108350106053 | epot = -21.9718451552146 | etot = -18.0279364630538
+689000 ekin = 2.91220772400485 | erot = 1.88623238946867 | epot = -22.0561651028148 | etot = -17.2577249893413
+690000 ekin = 2.17090348081786 | erot = 2.4742911094459 | epot = -22.1502506359835 | etot = -17.5050560457197
+691000 ekin = 2.15594880233063 | erot = 2.51322855266243 | epot = -22.193638798817 | etot = -17.5244614438239
+692000 ekin = 2.91390130652267 | erot = 2.6647723713772 | epot = -22.1052166537129 | etot = -16.5265429758131
+693000 ekin = 2.34510688153236 | erot = 2.5021974752241 | epot = -22.0010667606897 | etot = -17.1537624039332
+694000 ekin = 3.07578932950494 | erot = 2.33857474224332 | epot = -21.9500510286779 | etot = -16.5356869569296
+695000 ekin = 2.95664739224849 | erot = 2.2501333398962 | epot = -22.0298862685478 | etot = -16.8231055364031
+696000 ekin = 2.77633852728664 | erot = 2.37706114114063 | epot = -22.1153382253805 | etot = -16.9619385569532
+697000 ekin = 2.09988299876928 | erot = 1.76688323387104 | epot = -22.1815028137286 | etot = -18.3147365810883
+698000 ekin = 2.36299838112193 | erot = 2.86612821888697 | epot = -22.3015679745497 | etot = -17.0724413745408
+699000 ekin = 2.45185893491536 | erot = 2.11501275952768 | epot = -22.3103953821478 | etot = -17.7435236877047
+700000 ekin = 2.74570804797434 | erot = 2.27364495181216 | epot = -22.3311784416318 | etot = -17.3118254418453
+701000 ekin = 3.19999877064956 | erot = 1.87412272031356 | epot = -22.3747626213546 | etot = -17.3006411303914
+702000 ekin = 2.84070775323903 | erot = 2.65344579626055 | epot = -22.4545649854733 | etot = -16.9604114359738
+703000 ekin = 2.07982224733481 | erot = 2.02838123661575 | epot = -22.5675548068315 | etot = -18.4593513228809
+704000 ekin = 1.58395158011335 | erot = 1.70345317048879 | epot = -22.6225556131645 | etot = -19.3351508625624
+705000 ekin = 2.28881973683406 | erot = 1.89641548075092 | epot = -22.696183079682 | etot = -18.5109478620971
+706000 ekin = 2.5119950620955 | erot = 3.19799649969344 | epot = -22.7620096278056 | etot = -17.0520180660167
+707000 ekin = 2.45773169592525 | erot = 2.33705423272187 | epot = -22.8751813677909 | etot = -18.0803954391438
+708000 ekin = 1.67434241563003 | erot = 2.31493651826888 | epot = -22.9462838079284 | etot = -18.9570048740295
+709000 ekin = 1.82366810942954 | erot = 2.53548499184242 | epot = -23.0554642907661 | etot = -18.6963111894942
+710000 ekin = 2.30220403112337 | erot = 1.89035124194193 | epot = -23.2018551185054 | etot = -19.0092998454401
+711000 ekin = 2.06321409919725 | erot = 2.36548935915944 | epot = -23.2548942880379 | etot = -18.8261908296812
+712000 ekin = 2.39904693506578 | erot = 1.8285949157292 | epot = -23.299719232988 | etot = -19.072077382193
+713000 ekin = 3.1726755325601 | erot = 1.47687290401477 | epot = -23.2833081661416 | etot = -18.6337597295667
+714000 ekin = 2.16822029824011 | erot = 1.84238786065227 | epot = -23.2106466748941 | etot = -19.2000385160017
+715000 ekin = 2.52835986907867 | erot = 2.01419901210104 | epot = -23.1322800809 | etot = -18.5897211997203
+716000 ekin = 2.96751014881267 | erot = 2.22817037844353 | epot = -23.1522238286612 | etot = -17.956543301405
+717000 ekin = 2.89207089213639 | erot = 2.50337653870165 | epot = -23.235093910436 | etot = -17.8396464795979
+718000 ekin = 3.33742795989315 | erot = 2.27715822594942 | epot = -23.2326665418527 | etot = -17.6180803560102
+719000 ekin = 4.01634489877635 | erot = 3.06690677950066 | epot = -23.1906869717339 | etot = -16.1074352934569
+720000 ekin = 2.5012281459375 | erot = 1.93935201395043 | epot = -23.0431350228231 | etot = -18.6025548629352
+721000 ekin = 2.65411716524888 | erot = 2.0246359386898 | epot = -22.9441745153265 | etot = -18.2654214113878
+722000 ekin = 1.86943881578015 | erot = 2.436266359912 | epot = -22.9335930107512 | etot = -18.6278878350591
+723000 ekin = 2.31196140809185 | erot = 2.13722650429862 | epot = -23.0679958825731 | etot = -18.6188079701827
+724000 ekin = 1.94075413661267 | erot = 2.04191489258712 | epot = -23.1608518181954 | etot = -19.1781827889956
+725000 ekin = 2.1168080238445 | erot = 2.83244074168819 | epot = -23.2693150454086 | etot = -18.3200662798759
+726000 ekin = 2.27025299730594 | erot = 2.55920149242818 | epot = -23.3548822219185 | etot = -18.5254277321844
+727000 ekin = 1.74396646467908 | erot = 2.59532273225785 | epot = -23.3931213839854 | etot = -19.0538321870485
+728000 ekin = 2.27027072787051 | erot = 3.60181531969007 | epot = -23.4305486494019 | etot = -17.5584626018413
+729000 ekin = 2.70373831312547 | erot = 1.74529475477513 | epot = -23.5189901793023 | etot = -19.0699571114017
+730000 ekin = 2.58679636556122 | erot = 2.74448178209206 | epot = -23.5535004824769 | etot = -18.2222223348236
+731000 ekin = 2.70656086725781 | erot = 2.05663212194521 | epot = -23.6122301441138 | etot = -18.8490371549108
+732000 ekin = 2.7376470870823 | erot = 1.90955722317876 | epot = -23.7006314379504 | etot = -19.0534271276894
+733000 ekin = 2.18490974295404 | erot = 2.67009517281722 | epot = -23.7431446521479 | etot = -18.8881397363767
+734000 ekin = 1.65280337945167 | erot = 2.32398144018048 | epot = -23.7277989335634 | etot = -19.7510141139312
+735000 ekin = 2.16420118285033 | erot = 2.76851441958114 | epot = -23.7049618824409 | etot = -18.7722462800094
+736000 ekin = 2.14320226089369 | erot = 1.2114471622582 | epot = -23.6940155455338 | etot = -20.3393661223819
+737000 ekin = 2.17757215488759 | erot = 3.23926246588781 | epot = -23.7097274036303 | etot = -18.2928927828549
+738000 ekin = 1.71022463773195 | erot = 2.27616712538404 | epot = -23.6257445564536 | etot = -19.6393527933376
+739000 ekin = 1.42958953391137 | erot = 2.16157558454586 | epot = -23.5708191241797 | etot = -19.9796540057225
+740000 ekin = 1.88590317850663 | erot = 2.29175701732625 | epot = -23.532368756032 | etot = -19.3547085601991
+741000 ekin = 2.02175731917398 | erot = 2.6635961573135 | epot = -23.43903210607 | etot = -18.7536786295825
+742000 ekin = 2.05725232199312 | erot = 1.91795834410908 | epot = -23.3915447186145 | etot = -19.4163340525123
+743000 ekin = 2.12684320628947 | erot = 2.73271095266034 | epot = -23.2651215731638 | etot = -18.405567414214
+744000 ekin = 1.988136782553 | erot = 2.316634209856 | epot = -23.167138788333 | etot = -18.862367795924
+745000 ekin = 1.56719338593239 | erot = 1.87476217547988 | epot = -23.0552613108125 | etot = -19.6133057494002
+746000 ekin = 2.03949955367161 | erot = 2.0690899405952 | epot = -23.0285613768665 | etot = -18.9199718825997
+747000 ekin = 2.9873203436809 | erot = 1.69159423303912 | epot = -23.0341052383313 | etot = -18.3551906616112
+748000 ekin = 2.97443177546587 | erot = 1.87619978660668 | epot = -23.032844986801 | etot = -18.1822134247284
+749000 ekin = 2.46079581861135 | erot = 2.03430611683963 | epot = -23.0439134021103 | etot = -18.5488114666593
+750000 ekin = 2.74348830503913 | erot = 2.33894655809916 | epot = -23.1469365895182 | etot = -18.0645017263799
+751000 ekin = 2.58620861139671 | erot = 2.36586254534729 | epot = -23.24278479314 | etot = -18.290713636396
+752000 ekin = 2.5215686598835 | erot = 1.6704450297599 | epot = -23.2389830218613 | etot = -19.0469693322179
+753000 ekin = 2.54956007948123 | erot = 1.56819460730596 | epot = -23.3505247289475 | etot = -19.2327700421603
+754000 ekin = 2.60922155324043 | erot = 2.27951477299554 | epot = -23.4645227885844 | etot = -18.5757864623484
+755000 ekin = 1.56490207537391 | erot = 2.24483237497732 | epot = -23.5256702414103 | etot = -19.7159357910591
+756000 ekin = 2.01964818751043 | erot = 2.42095075893132 | epot = -23.427530868668 | etot = -18.9869319222262
+757000 ekin = 2.77167432159194 | erot = 2.03171155209997 | epot = -23.3485569932035 | etot = -18.5451711195116
+758000 ekin = 2.5503151892358 | erot = 2.53084545702736 | epot = -23.231702006377 | etot = -18.1505413601138
+759000 ekin = 2.88080594034878 | erot = 2.34407324642169 | epot = -23.1121861191773 | etot = -17.8873069324068
+760000 ekin = 3.58051286972644 | erot = 2.69460870020754 | epot = -23.0576287630014 | etot = -16.7825071930675
+761000 ekin = 3.81099943840405 | erot = 1.73929786674919 | epot = -23.0661443667916 | etot = -17.5158470616384
+762000 ekin = 3.64570979502604 | erot = 2.53857378325911 | epot = -22.957018172571 | etot = -16.7727345942858
+763000 ekin = 2.71956656615175 | erot = 1.8662499216178 | epot = -22.8396000470639 | etot = -18.2537835592944
+764000 ekin = 2.2816378014123 | erot = 2.69848836576943 | epot = -22.7087304455684 | etot = -17.7286042783867
+765000 ekin = 2.14296422201603 | erot = 1.9286507610708 | epot = -22.553274566499 | etot = -18.4816595834121
+766000 ekin = 2.50950495708042 | erot = 1.9681972645007 | epot = -22.3556060085143 | etot = -17.8779037869332
+767000 ekin = 2.40402036889134 | erot = 2.66046588271695 | epot = -22.3216058144983 | etot = -17.25711956289
+768000 ekin = 1.92190296651498 | erot = 2.05133992125997 | epot = -22.2784584342788 | etot = -18.3052155465038
+769000 ekin = 3.03203373956124 | erot = 2.68942061373596 | epot = -22.2201707021851 | etot = -16.4987163488879
+770000 ekin = 2.4803508736112 | erot = 2.05985127331494 | epot = -22.2651126576835 | etot = -17.7249105107574
+771000 ekin = 2.21693979942029 | erot = 2.57529490501628 | epot = -22.2132539968493 | etot = -17.4210192924128
+772000 ekin = 2.68044484803774 | erot = 1.93034091265458 | epot = -22.2444953249773 | etot = -17.633709564285
+773000 ekin = 2.05718523245657 | erot = 2.3312268523144 | epot = -22.272768511098 | etot = -17.884356426327
+774000 ekin = 2.04148382898699 | erot = 1.95895554148557 | epot = -22.24546873936 | etot = -18.2450293688875
+775000 ekin = 2.29038377188049 | erot = 2.82334446388229 | epot = -22.3751383293872 | etot = -17.2614100936245
+776000 ekin = 2.97385745402233 | erot = 2.41253325008998 | epot = -22.4585853479405 | etot = -17.0721946438282
+777000 ekin = 1.80187281362546 | erot = 1.73011804762718 | epot = -22.3922400843148 | etot = -18.8602492230622
+778000 ekin = 2.83749337870596 | erot = 2.2709012672142 | epot = -22.3496300009275 | etot = -17.2412353550073
+779000 ekin = 3.0386277449337 | erot = 1.99615570786204 | epot = -22.2839594593152 | etot = -17.2491760065194
+780000 ekin = 2.76888486030163 | erot = 3.06618417951616 | epot = -22.1197452480945 | etot = -16.2846762082767
+781000 ekin = 2.28501504409805 | erot = 3.51504843314899 | epot = -22.0350462169955 | etot = -16.2349827397485
+782000 ekin = 2.35701250508771 | erot = 2.83894298740817 | epot = -21.9472255958422 | etot = -16.7512701033463
+783000 ekin = 1.87920748844329 | erot = 3.01952271638038 | epot = -21.806533527006 | etot = -16.9078033221823
+784000 ekin = 2.10941483107176 | erot = 2.23556299078357 | epot = -21.7118084698485 | etot = -17.3668306479932
+785000 ekin = 2.12400552831328 | erot = 2.1475109317959 | epot = -21.6646723346434 | etot = -17.3931558745342
+786000 ekin = 2.56156420075099 | erot = 2.35573084361744 | epot = -21.7285271062796 | etot = -16.8112320619112
+787000 ekin = 2.89679458145026 | erot = 2.27257168730189 | epot = -21.7483122296282 | etot = -16.578945960876
+788000 ekin = 2.13994911018139 | erot = 2.25674957243171 | epot = -21.7612380454211 | etot = -17.364539362808
+789000 ekin = 1.96742975952027 | erot = 1.99757340173655 | epot = -21.739967314434 | etot = -17.7749641531772
+790000 ekin = 1.60362186020056 | erot = 1.46029379683722 | epot = -21.8449578622178 | etot = -18.7810422051801
+791000 ekin = 2.07596225880817 | erot = 2.50487728039782 | epot = -21.9758138401956 | etot = -17.3949743009896
+792000 ekin = 1.62180476740489 | erot = 2.1796995390058 | epot = -21.9858777952684 | etot = -18.1843734888577
+793000 ekin = 3.00985117227165 | erot = 1.93534796890405 | epot = -22.0904821550527 | etot = -17.145283013877
+794000 ekin = 2.32935667115223 | erot = 3.00415162619035 | epot = -22.1186552176296 | etot = -16.785146920287
+795000 ekin = 2.77052105204328 | erot = 3.09551263591024 | epot = -22.1732931778293 | etot = -16.3072594898758
+796000 ekin = 2.21673878279207 | erot = 1.65332755884995 | epot = -22.1871751018162 | etot = -18.3171087601742
+797000 ekin = 2.06182004642181 | erot = 3.68343496734717 | epot = -22.1585509685236 | etot = -16.4132959547546
+798000 ekin = 2.01212226354477 | erot = 2.99410205913988 | epot = -22.1493221094342 | etot = -17.1430977867495
+799000 ekin = 2.31070548689267 | erot = 2.75804173290691 | epot = -22.1226140515485 | etot = -17.0538668317489
+800000 ekin = 2.02847030373485 | erot = 3.00571794825707 | epot = -21.9540254436546 | etot = -16.9198371916626
+801000 ekin = 2.38694192718833 | erot = 2.70399662556611 | epot = -21.7869469989313 | etot = -16.6960084461769
+802000 ekin = 2.77405234996679 | erot = 2.82015946433451 | epot = -21.5600699230709 | etot = -15.9658581087696
+803000 ekin = 2.12774859034007 | erot = 2.46836211918376 | epot = -21.4129078780502 | etot = -16.8167971685263
+804000 ekin = 2.92503483320626 | erot = 1.59366752297202 | epot = -21.5196457869596 | etot = -17.0009434307813
+805000 ekin = 2.77269788925956 | erot = 3.04722458763782 | epot = -21.6089885189052 | etot = -15.7890660420079
+806000 ekin = 2.72191963140719 | erot = 2.20858054067434 | epot = -21.6720427940338 | etot = -16.7415426219522
+807000 ekin = 2.10137603004473 | erot = 2.8825239716825 | epot = -21.8627919217978 | etot = -16.8788919200706
+808000 ekin = 1.97216559275193 | erot = 2.26023343079178 | epot = -21.9374970209469 | etot = -17.7050979974032
+809000 ekin = 1.95835737042442 | erot = 1.97332494189866 | epot = -21.9419186877159 | etot = -18.0102363753928
+810000 ekin = 1.99080755003553 | erot = 2.53245306049526 | epot = -21.8948165614396 | etot = -17.3715559509088
+811000 ekin = 2.34784938718308 | erot = 1.66340447622555 | epot = -21.8204438248034 | etot = -17.8091899613947
+812000 ekin = 2.59589867699723 | erot = 2.30769913473885 | epot = -21.7877674012788 | etot = -16.8841695895427
+813000 ekin = 2.81705791063135 | erot = 2.35631953694148 | epot = -21.8825675985217 | etot = -16.7091901509488
+814000 ekin = 2.88107353125018 | erot = 2.31843335385883 | epot = -21.9504157192759 | etot = -16.7509088341669
+815000 ekin = 2.69928833947959 | erot = 3.03268484131502 | epot = -21.9543670290756 | etot = -16.222393848281
+816000 ekin = 2.45889172470404 | erot = 2.52343582458101 | epot = -22.1249477983841 | etot = -17.1426202490991
+817000 ekin = 1.97525810802931 | erot = 2.54647845878217 | epot = -22.3200701523101 | etot = -17.7983335854986
+818000 ekin = 2.54606276255903 | erot = 2.49193664669558 | epot = -22.4626129082973 | etot = -17.4246134990427
+819000 ekin = 2.17372672084558 | erot = 2.57648753848128 | epot = -22.4851102671835 | etot = -17.7348960078567
+820000 ekin = 2.10625189237808 | erot = 2.28786306949286 | epot = -22.4414884960983 | etot = -18.0473735342274
+821000 ekin = 2.37536462080366 | erot = 2.38335619868799 | epot = -22.5290637687839 | etot = -17.7703429492923
+822000 ekin = 2.45789477104044 | erot = 2.17812648465501 | epot = -22.5545517058935 | etot = -17.918530450198
+823000 ekin = 2.29028102321327 | erot = 2.61183698464379 | epot = -22.6261644862315 | etot = -17.7240464783745
+824000 ekin = 1.6031712867763 | erot = 1.50773181130096 | epot = -22.7077658398634 | etot = -19.5968627417861
+825000 ekin = 1.61235456334759 | erot = 1.9320101855849 | epot = -22.7130496842634 | etot = -19.1686849353309
+826000 ekin = 1.96752329489964 | erot = 2.17157605372443 | epot = -22.6560510918262 | etot = -18.5169517432022
+827000 ekin = 2.0821913911382 | erot = 2.51763811197381 | epot = -22.5617383967862 | etot = -17.9619088936742
+828000 ekin = 1.80340976240743 | erot = 2.75395727934943 | epot = -22.5597518189109 | etot = -18.002384777154
+829000 ekin = 1.90685269278967 | erot = 3.01661848935262 | epot = -22.5728395085575 | etot = -17.6493683264152
+830000 ekin = 1.82913574743908 | erot = 2.1239810543715 | epot = -22.5795117241552 | etot = -18.6263949223446
+831000 ekin = 2.1850930645812 | erot = 2.41446820152363 | epot = -22.6099176459996 | etot = -18.0103563798947
+832000 ekin = 1.91525662340846 | erot = 1.95575077196681 | epot = -22.6810342593947 | etot = -18.8100268640195
+833000 ekin = 2.34384142708674 | erot = 2.15988025947728 | epot = -22.7432842374231 | etot = -18.2395625508591
+834000 ekin = 2.40821358303602 | erot = 1.44775591046458 | epot = -22.8075216686371 | etot = -18.9515521751364
+835000 ekin = 3.13052802424278 | erot = 2.68210081301249 | epot = -22.9108986196225 | etot = -17.0982697823672
+836000 ekin = 3.52104314547503 | erot = 2.43739820118941 | epot = -22.9981528916883 | etot = -17.0397115450239
+837000 ekin = 2.81985841305079 | erot = 2.32650463087546 | epot = -23.0400795319283 | etot = -17.893716488002
+838000 ekin = 3.14457190933825 | erot = 3.26449617916706 | epot = -23.1196717471889 | etot = -16.7106036586835
+839000 ekin = 2.6861896267839 | erot = 2.65838004499048 | epot = -23.1057219232199 | etot = -17.7611522514455
+840000 ekin = 3.01873082502292 | erot = 1.44910664877088 | epot = -23.0542488587295 | etot = -18.5864113849357
+841000 ekin = 3.06939336931954 | erot = 2.63005081141862 | epot = -23.0227410130703 | etot = -17.3232968323321
+842000 ekin = 2.18565434605535 | erot = 2.24001863402731 | epot = -22.9832017705646 | etot = -18.5575287904819
+843000 ekin = 2.73251560030252 | erot = 2.01591418608789 | epot = -22.9391156767627 | etot = -18.1906858903723
+844000 ekin = 2.91813250269817 | erot = 1.48453992899058 | epot = -22.9619604579598 | etot = -18.5592880262711
+845000 ekin = 3.17117745957526 | erot = 2.27708784811455 | epot = -22.999971312918 | etot = -17.5517060052282
+846000 ekin = 3.4724357728036 | erot = 2.57364719299794 | epot = -23.0705385629544 | etot = -17.0244555971528
+847000 ekin = 2.43312472995496 | erot = 2.78729468761459 | epot = -23.165124390255 | etot = -17.9447049726854
+848000 ekin = 2.77980890707909 | erot = 2.74425099280091 | epot = -23.129120909254 | etot = -17.605061009374
+849000 ekin = 2.11951391513891 | erot = 2.59015678258535 | epot = -23.0413083826587 | etot = -18.3316376849345
+850000 ekin = 2.08954023083554 | erot = 1.83903618469154 | epot = -23.0637818727023 | etot = -19.1352054571752
+851000 ekin = 2.04544841945237 | erot = 1.89747078963774 | epot = -23.0992392759841 | etot = -19.156320066894
+852000 ekin = 1.72638953261221 | erot = 1.41079492729173 | epot = -23.0621078086503 | etot = -19.9249233487463
+853000 ekin = 2.06468008570653 | erot = 3.03109818907536 | epot = -23.0774060494821 | etot = -17.9816277747002
+854000 ekin = 3.10239227479846 | erot = 2.20478698673756 | epot = -23.1379256799872 | etot = -17.8307464184512
+855000 ekin = 2.33447486933046 | erot = 2.81993849912231 | epot = -23.1566227536433 | etot = -18.0022093851905
+856000 ekin = 2.47770284214495 | erot = 1.48695239817713 | epot = -23.1262447594795 | etot = -19.1615895191574
+857000 ekin = 2.49425862045931 | erot = 2.858716115723 | epot = -22.95978544921 | etot = -17.6068107130277
+858000 ekin = 2.22586972435712 | erot = 2.87437219342226 | epot = -22.9142061474069 | etot = -17.8139642296275
+859000 ekin = 2.2995306754336 | erot = 2.3443104719427 | epot = -22.9348469842536 | etot = -18.2910058368773
+860000 ekin = 2.01059391187472 | erot = 1.94183434024011 | epot = -22.9414855285839 | etot = -18.9890572764691
+861000 ekin = 2.76098784390798 | erot = 2.20316010120771 | epot = -22.8988547632615 | etot = -17.9347068181458
+862000 ekin = 2.87267125760612 | erot = 2.38976094448083 | epot = -22.8921902728553 | etot = -17.6297580707684
+863000 ekin = 2.69106502053516 | erot = 3.30096161917122 | epot = -22.8013752155728 | etot = -16.8093485758665
+864000 ekin = 3.07676663360603 | erot = 2.30379025339954 | epot = -22.7422255937423 | etot = -17.3616687067367
+865000 ekin = 2.12423436721288 | erot = 2.14925771768692 | epot = -22.7064602449918 | etot = -18.432968160092
+866000 ekin = 2.03646006018874 | erot = 1.63013923783576 | epot = -22.656209510432 | etot = -18.9896102124075
+867000 ekin = 1.73780801284281 | erot = 3.39621359427259 | epot = -22.5669784933947 | etot = -17.4329568862793
+868000 ekin = 1.82159363024104 | erot = 2.78512602419512 | epot = -22.6017013840408 | etot = -17.9949817296046
+869000 ekin = 2.37864140453544 | erot = 2.30715449238304 | epot = -22.6630872594775 | etot = -17.977291362559
+870000 ekin = 1.90106757708103 | erot = 3.22653747160212 | epot = -22.6651149156473 | etot = -17.5375098669642
+871000 ekin = 2.95621788827233 | erot = 3.00244303991603 | epot = -22.6008286469628 | etot = -16.6421677187744
+872000 ekin = 2.88095695943895 | erot = 1.36042121165232 | epot = -22.4879823093376 | etot = -18.2466041382463
+873000 ekin = 2.70217168413242 | erot = 2.23164344855198 | epot = -22.3839435629008 | etot = -17.4501284302163
+874000 ekin = 2.42383357448094 | erot = 2.08165062985835 | epot = -22.2631715668893 | etot = -17.75768736255
+875000 ekin = 2.93584641188084 | erot = 2.6962822426631 | epot = -22.2149547575255 | etot = -16.5828261029815
+876000 ekin = 1.98471636243519 | erot = 2.20601395337249 | epot = -22.136300165444 | etot = -17.9455698496363
+877000 ekin = 1.68606589103179 | erot = 1.5835330131213 | epot = -22.0207090584709 | etot = -18.7511101543178
+878000 ekin = 1.89735916023665 | erot = 2.74511636432421 | epot = -21.9840494337017 | etot = -17.3415739091409
+879000 ekin = 1.31124034746515 | erot = 2.12269826072871 | epot = -21.8475379693304 | etot = -18.4135993611365
+880000 ekin = 1.96277752106895 | erot = 2.59847253833695 | epot = -21.7434536351172 | etot = -17.1822035757113
+881000 ekin = 1.53100783417473 | erot = 2.0160339500413 | epot = -21.7640064228462 | etot = -18.2169646386302
+882000 ekin = 2.24029073085294 | erot = 2.67091798411818 | epot = -21.9184338533155 | etot = -17.0072251383444
+883000 ekin = 2.26875336721088 | erot = 2.22132601397822 | epot = -22.0015548455589 | etot = -17.5114754643698
+884000 ekin = 2.71954555741699 | erot = 2.11237325880792 | epot = -22.0896950737382 | etot = -17.2577762575133
+885000 ekin = 2.05378808765987 | erot = 1.80694148389829 | epot = -22.1866226251382 | etot = -18.3258930535801
+886000 ekin = 2.11216096762889 | erot = 3.0875153368545 | epot = -22.2431847037331 | etot = -17.0435083992497
+887000 ekin = 2.13063380640557 | erot = 2.82429830615904 | epot = -22.3203506618543 | etot = -17.3654185492897
+888000 ekin = 2.01976464159679 | erot = 2.34512508942521 | epot = -22.4418187243404 | etot = -18.0769289933184
+889000 ekin = 2.04613386228319 | erot = 2.48157233009765 | epot = -22.6140254820745 | etot = -18.0863192896936
+890000 ekin = 1.84097818288292 | erot = 2.25506863129802 | epot = -22.7199084274412 | etot = -18.6238616132603
+891000 ekin = 2.57742612527653 | erot = 2.33036820077371 | epot = -22.8169306222347 | etot = -17.9091362961845
+892000 ekin = 2.73512462303262 | erot = 2.71569003903109 | epot = -22.9041186626636 | etot = -17.4533040005999
+893000 ekin = 2.26960259280464 | erot = 2.95412067361297 | epot = -22.8947142423753 | etot = -17.6709909759577
+894000 ekin = 2.60694658514157 | erot = 2.43948810871693 | epot = -22.8800669509705 | etot = -17.833632257112
+895000 ekin = 2.59087756044815 | erot = 2.41923097305639 | epot = -22.8861163381771 | etot = -17.8760078046725
+896000 ekin = 1.9526857076209 | erot = 2.84350749588447 | epot = -22.903632746902 | etot = -18.1074395433966
+897000 ekin = 2.41553408974343 | erot = 2.04049242794997 | epot = -22.8731113448855 | etot = -18.4170848271921
+898000 ekin = 2.13126716552899 | erot = 1.92124681999528 | epot = -22.7994123440945 | etot = -18.7468983585703
+899000 ekin = 2.61509318973576 | erot = 2.2998934511948 | epot = -22.7033253581121 | etot = -17.7883387171815
+900000 ekin = 2.10446649420261 | erot = 2.24186557983126 | epot = -22.7081882982587 | etot = -18.3618562242249
+901000 ekin = 1.92329763962947 | erot = 1.85162077343096 | epot = -22.7465901091794 | etot = -18.971671696119
+902000 ekin = 2.6200427771083 | erot = 2.50437054492559 | epot = -22.7450607301169 | etot = -17.620647408083
+903000 ekin = 1.93148151691849 | erot = 2.18687979055035 | epot = -22.6862637464307 | etot = -18.5679024389618
+904000 ekin = 1.8307580030862 | erot = 2.30537069200128 | epot = -22.6552552701273 | etot = -18.5191265750398
+905000 ekin = 2.24746627263623 | erot = 2.17293044305206 | epot = -22.6084987468415 | etot = -18.1881020311532
+906000 ekin = 2.43591648216237 | erot = 2.22275796022305 | epot = -22.6344515372009 | etot = -17.9757770948155
+907000 ekin = 4.03582310671437 | erot = 2.44542097852839 | epot = -22.6361226668922 | etot = -16.1548785816494
+908000 ekin = 3.17365090611248 | erot = 2.11565973231871 | epot = -22.7196240813384 | etot = -17.4303134429072
+909000 ekin = 2.53798141254509 | erot = 1.94194922950626 | epot = -22.8016332315932 | etot = -18.3217025895418
+910000 ekin = 2.54152983921893 | erot = 2.96024290241447 | epot = -22.9088612141354 | etot = -17.407088472502
+911000 ekin = 2.58004882531602 | erot = 4.38722720230567 | epot = -22.9868663556721 | etot = -16.0195903280504
+912000 ekin = 2.94431479113461 | erot = 3.76088706758394 | epot = -23.0096493084831 | etot = -16.3044474497646
+913000 ekin = 2.76856376514736 | erot = 2.16951669222107 | epot = -22.9435590803834 | etot = -18.005478623015
+914000 ekin = 2.14816596943971 | erot = 1.25461731703692 | epot = -22.8556265939255 | etot = -19.4528433074489
+915000 ekin = 1.65337712911422 | erot = 2.97649905619131 | epot = -22.7844308096627 | etot = -18.1545546243572
+916000 ekin = 2.59066964630674 | erot = 3.72132759780964 | epot = -22.837588315177 | etot = -16.5255910710607
+917000 ekin = 3.02532902984165 | erot = 2.86514296524885 | epot = -22.8796850724815 | etot = -16.989213077391
+918000 ekin = 2.91563352180071 | erot = 2.62844695572835 | epot = -22.8964735070179 | etot = -17.3523930294889
+919000 ekin = 3.22337025417798 | erot = 2.71179936865262 | epot = -22.8511878010736 | etot = -16.916018178243
+920000 ekin = 2.29625369352245 | erot = 2.34729665918346 | epot = -22.7557601694897 | etot = -18.1122098167838
+921000 ekin = 2.43339035816356 | erot = 2.44714792162782 | epot = -22.7680736538639 | etot = -17.8875353740725
+922000 ekin = 2.34376469902201 | erot = 2.40301730257242 | epot = -22.7183470592719 | etot = -17.9715650576774
+923000 ekin = 2.62174380775093 | erot = 2.6981869492758 | epot = -22.7183217536447 | etot = -17.3983909966179
+924000 ekin = 1.64782255989223 | erot = 3.06550635955185 | epot = -22.8016490436732 | etot = -18.0883201242291
+925000 ekin = 1.98166408981292 | erot = 1.98582607173284 | epot = -22.8008913117711 | etot = -18.8334011502253
+926000 ekin = 1.51788520824047 | erot = 2.13924728303102 | epot = -22.8108893241732 | etot = -19.1537568329017
+927000 ekin = 2.6378951041014 | erot = 2.11457622254362 | epot = -22.8655920592515 | etot = -18.1131207326065
+928000 ekin = 2.10732754132022 | erot = 2.80245588524026 | epot = -22.9449211702393 | etot = -18.0351377436788
+929000 ekin = 1.82165596814515 | erot = 1.82625686407441 | epot = -23.0221832896074 | etot = -19.3742704573878
+930000 ekin = 2.10197526929243 | erot = 2.12328222370317 | epot = -23.0165375249105 | etot = -18.7912800319149
+931000 ekin = 2.71390593236014 | erot = 1.85762756682868 | epot = -22.9354876580417 | etot = -18.3639541588529
+932000 ekin = 2.91300879724626 | erot = 2.33797667895844 | epot = -22.9653523762994 | etot = -17.7143669000947
+933000 ekin = 3.12001982572293 | erot = 2.61974462984141 | epot = -22.95779800613 | etot = -17.2180335505657
+934000 ekin = 3.07298284588879 | erot = 2.55384496415872 | epot = -22.9393961290098 | etot = -17.3125683189623
+935000 ekin = 2.86140803675896 | erot = 2.15305581461647 | epot = -22.9005510089599 | etot = -17.8860871575845
+936000 ekin = 3.10447014026505 | erot = 2.07002637759974 | epot = -22.8872557949896 | etot = -17.7127592771248
+937000 ekin = 3.29608196903436 | erot = 2.34229698599409 | epot = -22.8354989757895 | etot = -17.197120020761
+938000 ekin = 3.27889476838977 | erot = 2.38961084479404 | epot = -22.8346867595713 | etot = -17.1661811463875
+939000 ekin = 2.8156704816064 | erot = 2.28837144703769 | epot = -22.8874430970439 | etot = -17.7834011683998
+940000 ekin = 2.63928464316572 | erot = 2.76615395501026 | epot = -22.8310735331723 | etot = -17.4256349349963
+941000 ekin = 2.22117645616927 | erot = 2.61909785695961 | epot = -22.70693737419 | etot = -17.8666630610611
+942000 ekin = 1.92536939362094 | erot = 2.82626149388576 | epot = -22.6081285248911 | etot = -17.8564976373844
+943000 ekin = 2.48422680686619 | erot = 2.3307944021849 | epot = -22.5875706161658 | etot = -17.7725494071147
+944000 ekin = 2.15611324056113 | erot = 1.93703987854762 | epot = -22.5432256918105 | etot = -18.4500725727017
+945000 ekin = 2.53293157468743 | erot = 2.145723909363 | epot = -22.5505140115514 | etot = -17.871858527501
+946000 ekin = 2.25806852354773 | erot = 2.93680737227937 | epot = -22.5270010570778 | etot = -17.3321251612507
+947000 ekin = 2.02783787301424 | erot = 1.91342389253518 | epot = -22.5378266218654 | etot = -18.5965648563159
+948000 ekin = 1.8677510610423 | erot = 1.39509511853552 | epot = -22.5573933659301 | etot = -19.2945471863523
+949000 ekin = 1.78468697825535 | erot = 2.31622854742384 | epot = -22.5513554566633 | etot = -18.4504399309841
+950000 ekin = 1.66749588493908 | erot = 2.25506770394215 | epot = -22.4755539504497 | etot = -18.5529903615685
+951000 ekin = 1.97887089548942 | erot = 2.24836796767239 | epot = -22.383845779678 | etot = -18.1566069165161
+952000 ekin = 2.94715467844381 | erot = 2.62996289614105 | epot = -22.2680330774568 | etot = -16.6909155028719
+953000 ekin = 3.10878626774107 | erot = 2.43618540463798 | epot = -22.2781196102306 | etot = -16.7331479378516
+954000 ekin = 3.26596643296825 | erot = 2.01695068416039 | epot = -22.3852976832186 | etot = -17.10238056609
+955000 ekin = 3.20311416862626 | erot = 2.15861370224327 | epot = -22.3529263837009 | etot = -16.9911985128314
+956000 ekin = 2.88071161483913 | erot = 3.75672821154635 | epot = -22.3256252357926 | etot = -15.6881854094071
+957000 ekin = 3.04860307081162 | erot = 2.72098204599719 | epot = -22.2608578391613 | etot = -16.4912727223525
+958000 ekin = 2.63857811962865 | erot = 3.01308980036845 | epot = -22.2191016476047 | etot = -16.5674337276076
+959000 ekin = 1.79250754320074 | erot = 2.52871802094732 | epot = -22.181697573997 | etot = -17.8604720098489
+960000 ekin = 1.30554824034779 | erot = 3.1440957118234 | epot = -22.1835434153494 | etot = -17.7338994631782
+961000 ekin = 1.90105151531044 | erot = 2.12463022080679 | epot = -22.1585481344396 | etot = -18.1328663983224
+962000 ekin = 1.85590973886449 | erot = 1.90819146163217 | epot = -22.1233736960162 | etot = -18.3592724955195
+963000 ekin = 1.7402499380611 | erot = 2.4790061773244 | epot = -22.1482044607283 | etot = -17.9289483453428
+964000 ekin = 2.5259553604466 | erot = 2.44726672164056 | epot = -22.1632443542113 | etot = -17.1900222721242
+965000 ekin = 2.29816861353706 | erot = 2.2743260715945 | epot = -22.1183582479081 | etot = -17.5458635627766
+966000 ekin = 2.00089864347281 | erot = 2.28558469453963 | epot = -22.1161309450056 | etot = -17.8296476069931
+967000 ekin = 1.3988038354184 | erot = 3.56321119211775 | epot = -22.1185680267376 | etot = -17.1565529992014
+968000 ekin = 1.8623986649619 | erot = 2.36480391721075 | epot = -22.0553413242824 | etot = -17.8281387421098
+969000 ekin = 2.35643521729539 | erot = 2.51439862295238 | epot = -22.0402695066621 | etot = -17.1694356664143
+970000 ekin = 1.98850482835675 | erot = 2.98759647291101 | epot = -22.09493131996 | etot = -17.1188300186922
+971000 ekin = 1.90556468230851 | erot = 3.13525656856133 | epot = -22.1109126124924 | etot = -17.0700913616226
+972000 ekin = 1.83218387415771 | erot = 2.59641294228582 | epot = -22.0667712470463 | etot = -17.6381744306028
+973000 ekin = 2.06544155919693 | erot = 2.92375363361974 | epot = -22.0143516281548 | etot = -17.0251564353381
+974000 ekin = 2.29375449209908 | erot = 2.74376574443149 | epot = -21.891215167229 | etot = -16.8536949306985
+975000 ekin = 3.15788951853557 | erot = 2.37939212100529 | epot = -21.8369639259385 | etot = -16.2996822863976
+976000 ekin = 2.75086620720277 | erot = 3.09212659776188 | epot = -21.8026141284476 | etot = -15.959621323483
+977000 ekin = 2.61617465492127 | erot = 2.50763935471601 | epot = -21.705085438222 | etot = -16.5812714285848
+978000 ekin = 1.69911453876209 | erot = 2.12438483899308 | epot = -21.6861751783312 | etot = -17.862675800576
+979000 ekin = 1.95664932402038 | erot = 2.24925907422895 | epot = -21.6947866164022 | etot = -17.4888782181528
+980000 ekin = 2.04439306402508 | erot = 1.56678346385592 | epot = -21.6715392095838 | etot = -18.0603626817028
+981000 ekin = 1.67005966413112 | erot = 2.0250040382006 | epot = -21.7394400560948 | etot = -18.0443763537631
+982000 ekin = 2.04326874294207 | erot = 2.01397480467019 | epot = -21.9162458202055 | etot = -17.8590022725932
+983000 ekin = 2.82431820675729 | erot = 1.79112385135683 | epot = -21.9580632173172 | etot = -17.3426211592031
+984000 ekin = 3.51701800745218 | erot = 2.68809692828788 | epot = -21.9369338493256 | etot = -15.7318189135855
+985000 ekin = 2.79640074396876 | erot = 2.17238958464038 | epot = -22.0207193727123 | etot = -17.0519290441032
+986000 ekin = 2.78593545749883 | erot = 2.15644731799685 | epot = -22.0885129164267 | etot = -17.146130140931
+987000 ekin = 3.50596768397896 | erot = 2.54584708090074 | epot = -22.1758271261352 | etot = -16.1240123612555
+988000 ekin = 3.58282091335428 | erot = 3.29585173421708 | epot = -22.1663236192216 | etot = -15.2876509716502
+989000 ekin = 2.73936716162175 | erot = 2.25687925276791 | epot = -22.2752262249873 | etot = -17.2789798105977
+990000 ekin = 2.59451152361348 | erot = 1.85987210169682 | epot = -22.2579479186301 | etot = -17.8035642933199
+991000 ekin = 2.94839563135165 | erot = 3.24461315759379 | epot = -22.1271881967103 | etot = -15.9341794077648
+992000 ekin = 3.19348547199164 | erot = 2.64464649706724 | epot = -21.9439920508806 | etot = -16.1058600818218
+993000 ekin = 2.97012376673209 | erot = 2.28580493420245 | epot = -21.8755564357454 | etot = -16.6196277348109
+994000 ekin = 3.1030405376266 | erot = 2.8856080101407 | epot = -21.8337508528824 | etot = -15.8451023051151
+995000 ekin = 3.12321181609586 | erot = 1.75540110702628 | epot = -21.7525107110581 | etot = -16.8738977879359
+996000 ekin = 3.00075350455672 | erot = 3.23675815711844 | epot = -21.7708292277208 | etot = -15.5333175660456
+997000 ekin = 2.94869745089837 | erot = 3.17856308426266 | epot = -21.6948561939914 | etot = -15.5675956588304
+998000 ekin = 3.04562305281377 | erot = 1.98587028139238 | epot = -21.6804753264347 | etot = -16.6489819922286
+999000 ekin = 2.17499522596666 | erot = 2.71348219358491 | epot = -21.6543851775914 | etot = -16.7659077580399
+1000000 ekin = 2.20427422562126 | erot = 2.08373054976406 | epot = -21.5713824181713 | etot = -17.283377642786
+ 1000000 0.097967743 -1.4316734 0.08346204 -1.2104443 -0.00013804324
+Loop time of 69.205 on 1 procs for 1000000 steps with 16 atoms
+
+Performance: 12484.644 tau/day, 14449.819 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 50.984 | 50.984 | 50.984 | 0.0 | 73.67
+Bond | 1.1222 | 1.1222 | 1.1222 | 0.0 | 1.62
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.30037 | 0.30037 | 0.30037 | 0.0 | 0.43
+Output | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.22
+Modify | 16.064 | 16.064 | 16.064 | 0.0 | 23.21
+Other | | 0.5797 | | | 0.84
+
+Nlocal: 16 ave 16 max 16 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 94 ave 94 max 94 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 94
+Ave neighs/atom = 5.875
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:01:09
diff --git a/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.4 b/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..0ec381ba0eaeb258c4261590ef373d00205b338c
--- /dev/null
+++ b/examples/USER/cgdna/examples/duplex2/log.9Jan17.duplex2.g++.4
@@ -0,0 +1,1161 @@
+LAMMPS (9 Jan 2017)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+dump pos all xyz ${ofreq} traj.${number}.xyz
+dump pos all xyz 1000 traj.${number}.xyz
+dump pos all xyz 1000 traj.2.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump quat all custom 1000 quat.2.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+dump_modify quat sort id
+dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump out all custom 1000 out.2.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna_excv, perpetual
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna_stk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna_hbond, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna_xstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna_coaxstk, perpetual, copy from (1)
+ pair build: copy
+ stencil: none
+ bin: none
+Memory usage per processor = 11.5141 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5235228 0.036645354 -1.4868774 0.00013522356
+1000 ekin = 1.33333986561166 | erot = 2.21551921434226 | epot = -23.7128795378371 | etot = -20.1640204578832
+2000 ekin = 2.47872806519156 | erot = 1.78091830769574 | epot = -23.8118973060098 | etot = -19.5522509331225
+3000 ekin = 3.10457157633386 | erot = 2.11473895110931 | epot = -23.8171326195533 | etot = -18.5978220921102
+4000 ekin = 1.97533486989573 | erot = 1.82413494724198 | epot = -23.7876607351855 | etot = -19.9881909180478
+5000 ekin = 2.33772742403078 | erot = 2.97039064679945 | epot = -23.7787570225372 | etot = -18.470638951707
+6000 ekin = 2.80151144073969 | erot = 2.07569664719765 | epot = -23.7416047025646 | etot = -18.8643966146272
+7000 ekin = 2.74659734327563 | erot = 2.12310955222462 | epot = -23.611220461334 | etot = -18.7415135658338
+8000 ekin = 3.22738182960282 | erot = 2.20359707020744 | epot = -23.4477039615341 | etot = -18.0167250617239
+9000 ekin = 2.4714234845044 | erot = 1.44403109892592 | epot = -23.230905248065 | etot = -19.3154506646347
+10000 ekin = 2.04423137199236 | erot = 1.77146335451124 | epot = -23.0458664402276 | etot = -19.230171713724
+11000 ekin = 1.79573380852004 | erot = 1.73051391506083 | epot = -22.9722663204542 | etot = -19.4460185968734
+12000 ekin = 2.26972763138039 | erot = 3.42081868094688 | epot = -22.94784543489 | etot = -17.2572991225627
+13000 ekin = 1.67996644879705 | erot = 2.57786745209806 | epot = -22.943004517482 | etot = -18.6851706165869
+14000 ekin = 2.09197584451333 | erot = 1.93420171005162 | epot = -22.9967448501763 | etot = -18.9705672956114
+15000 ekin = 3.26442353489872 | erot = 2.59540646057585 | epot = -22.9343221274754 | etot = -17.0744921320008
+16000 ekin = 3.38132798835677 | erot = 2.27049293408811 | epot = -22.8874596793303 | etot = -17.2356387568854
+17000 ekin = 2.63369808667697 | erot = 2.1213041654445 | epot = -22.8217152191866 | etot = -18.0667129670652
+18000 ekin = 2.32318576625912 | erot = 3.01121238636558 | epot = -22.7882118931315 | etot = -17.4538137405068
+19000 ekin = 2.13073879089752 | erot = 2.80810889985894 | epot = -22.7544393459678 | etot = -17.8155916552114
+20000 ekin = 2.24376730330068 | erot = 2.4077530068947 | epot = -22.6674536627042 | etot = -18.0159333525088
+21000 ekin = 1.88922750041671 | erot = 2.19977098878923 | epot = -22.6300438294423 | etot = -18.5410453402363
+22000 ekin = 2.06425072551592 | erot = 1.56214366569374 | epot = -22.5000102042334 | etot = -18.8736158130238
+23000 ekin = 1.56809496584854 | erot = 1.40977986197607 | epot = -22.3541328362265 | etot = -19.3762580084019
+24000 ekin = 2.69248918405631 | erot = 3.62299411789939 | epot = -22.3677967035065 | etot = -16.0523134015508
+25000 ekin = 2.13493439844508 | erot = 3.0505216312308 | epot = -22.3555033612947 | etot = -17.1700473316188
+26000 ekin = 2.30172182969515 | erot = 2.07135871744996 | epot = -22.3335168108541 | etot = -17.960436263709
+27000 ekin = 2.14098867911369 | erot = 2.41805006144544 | epot = -22.3200034032163 | etot = -17.7609646626572
+28000 ekin = 2.05340630022756 | erot = 2.40580718312343 | epot = -22.2839369077622 | etot = -17.8247234244112
+29000 ekin = 2.36034190115115 | erot = 2.2787954171398 | epot = -22.3800197188225 | etot = -17.7408824005316
+30000 ekin = 2.29223967416489 | erot = 2.03513709505009 | epot = -22.4772783050165 | etot = -18.1499015358016
+31000 ekin = 2.60124324865436 | erot = 3.18362857709174 | epot = -22.597000651882 | etot = -16.8121288261359
+32000 ekin = 2.35354061905231 | erot = 2.96484436018525 | epot = -22.6523380106865 | etot = -17.3339530314489
+33000 ekin = 2.32293801873626 | erot = 1.69196951534217 | epot = -22.7040952405997 | etot = -18.6891877065213
+34000 ekin = 2.32025416829337 | erot = 2.68034170653633 | epot = -22.750017138143 | etot = -17.7494212633133
+35000 ekin = 2.79216910719081 | erot = 1.64986334178185 | epot = -22.8595622531716 | etot = -18.417529804199
+36000 ekin = 2.36875650068202 | erot = 2.3979326986464 | epot = -22.959303597999 | etot = -18.1926143986706
+37000 ekin = 2.58750776626253 | erot = 1.9185019481899 | epot = -22.965171025944 | etot = -18.4591613114916
+38000 ekin = 2.78282022299301 | erot = 3.28394511650205 | epot = -22.8548374893732 | etot = -16.7880721498781
+39000 ekin = 2.69509784750587 | erot = 2.51034638295127 | epot = -22.7211873431429 | etot = -17.5157431126858
+40000 ekin = 3.70355168957536 | erot = 2.09669925704154 | epot = -22.7209659330397 | etot = -16.9207149864228
+41000 ekin = 2.84853539052991 | erot = 2.7239415738691 | epot = -22.6911596719408 | etot = -17.1186827075418
+42000 ekin = 3.00445996604621 | erot = 3.49779181326507 | epot = -22.6110314531325 | etot = -16.1087796738212
+43000 ekin = 2.48552314576562 | erot = 2.28164167051354 | epot = -22.5308842809896 | etot = -17.7637194647104
+44000 ekin = 2.4333395038503 | erot = 2.5717973719865 | epot = -22.4388921512039 | etot = -17.4337552753672
+45000 ekin = 1.8110551173064 | erot = 2.69888644874075 | epot = -22.3020385029801 | etot = -17.792096936933
+46000 ekin = 2.9089428464581 | erot = 2.20167512258221 | epot = -22.2856129316244 | etot = -17.1749949625841
+47000 ekin = 2.64857130753668 | erot = 2.91166126246242 | epot = -22.1996160093215 | etot = -16.6393834393224
+48000 ekin = 1.85127417314576 | erot = 2.74394435850215 | epot = -22.1879888453667 | etot = -17.5927703137188
+49000 ekin = 2.45741354459409 | erot = 1.80810805686769 | epot = -22.1623906389565 | etot = -17.8968690374947
+50000 ekin = 2.20051195163887 | erot = 2.85102838451477 | epot = -22.2141447733052 | etot = -17.1626044371516
+51000 ekin = 2.16832483261351 | erot = 2.62202554018717 | epot = -22.2590981597987 | etot = -17.4687477869981
+52000 ekin = 2.12471155974974 | erot = 2.12558611563151 | epot = -22.2869287049276 | etot = -18.0366310295464
+53000 ekin = 2.32554836776593 | erot = 2.21219001553804 | epot = -22.373372199443 | etot = -17.8356338161391
+54000 ekin = 2.52059965387601 | erot = 2.57431185794667 | epot = -22.3481356413496 | etot = -17.2532241295269
+55000 ekin = 2.34330372202344 | erot = 2.6549743992031 | epot = -22.3169242950079 | etot = -17.3186461737814
+56000 ekin = 2.01003122252997 | erot = 3.24205042307488 | epot = -22.1829863869973 | etot = -16.9309047413924
+57000 ekin = 2.38904962239848 | erot = 2.57806549787252 | epot = -22.0415141674019 | etot = -17.0743990471309
+58000 ekin = 1.65391053946275 | erot = 2.21860288512216 | epot = -21.9057140300026 | etot = -18.0332006054177
+59000 ekin = 2.56456927542634 | erot = 3.57713622855421 | epot = -21.8055423904965 | etot = -15.6638368865159
+60000 ekin = 2.43813752938802 | erot = 2.21637758071268 | epot = -21.6310239558509 | etot = -16.9765088457502
+61000 ekin = 2.18560875074653 | erot = 2.57975561393118 | epot = -21.5937285655512 | etot = -16.8283642008735
+62000 ekin = 2.26686100052931 | erot = 2.1801743458343 | epot = -21.6262093490476 | etot = -17.179174002684
+63000 ekin = 2.00637374006653 | erot = 2.12930344311052 | epot = -21.7222622043595 | etot = -17.5865850211824
+64000 ekin = 2.44427517411776 | erot = 2.36496942524791 | epot = -21.8241300000687 | etot = -17.0148854007031
+65000 ekin = 2.67526174833086 | erot = 2.16990853945616 | epot = -21.9082443770796 | etot = -17.0630740892926
+66000 ekin = 2.20911575024769 | erot = 2.52276892002059 | epot = -21.9704356366204 | etot = -17.2385509663521
+67000 ekin = 2.62973246374632 | erot = 2.34618222873218 | epot = -21.9971445900684 | etot = -17.0212298975899
+68000 ekin = 2.2829431079176 | erot = 2.06290197908059 | epot = -22.0003894863714 | etot = -17.6545443993732
+69000 ekin = 2.02101495496838 | erot = 2.39007643020881 | epot = -21.9338555233944 | etot = -17.5227641382173
+70000 ekin = 1.89088506546539 | erot = 2.35439253827967 | epot = -21.9287211835348 | etot = -17.6834435797898
+71000 ekin = 1.55519336449789 | erot = 2.07880167617405 | epot = -21.9005691568162 | etot = -18.2665741161443
+72000 ekin = 1.36827440677619 | erot = 2.39088129223168 | epot = -21.8629707902002 | etot = -18.1038150911924
+73000 ekin = 1.62540573202476 | erot = 3.01797703499248 | epot = -21.8557068419349 | etot = -17.2123240749177
+74000 ekin = 2.01149391624742 | erot = 2.02723055413595 | epot = -21.8470274232977 | etot = -17.8083029529143
+75000 ekin = 2.05403667219619 | erot = 2.07544697818276 | epot = -21.8602149111268 | etot = -17.7307312607478
+76000 ekin = 2.41617634714666 | erot = 1.95480777447643 | epot = -21.851383872019 | etot = -17.4803997503959
+77000 ekin = 2.3998359088559 | erot = 1.88461246210473 | epot = -21.8956951706305 | etot = -17.6112467996698
+78000 ekin = 2.67746060469021 | erot = 2.44163180696426 | epot = -21.8641021104464 | etot = -16.7450096987919
+79000 ekin = 2.18662364026429 | erot = 2.15427633815155 | epot = -21.7829487553805 | etot = -17.4420487769646
+80000 ekin = 2.78794168434048 | erot = 2.30932038332418 | epot = -21.6590849259658 | etot = -16.5618228583011
+81000 ekin = 2.45286796521852 | erot = 2.1436447255662 | epot = -21.6713080107731 | etot = -17.0747953199884
+82000 ekin = 2.93467014760141 | erot = 1.77743531280443 | epot = -21.7014613064551 | etot = -16.9893558460493
+83000 ekin = 3.29672657805971 | erot = 2.21827490773949 | epot = -21.6839049156586 | etot = -16.1689034298594
+84000 ekin = 2.55320028967102 | erot = 2.25202849170362 | epot = -21.6808876692992 | etot = -16.8756588879245
+85000 ekin = 2.49548709146207 | erot = 2.84215236943065 | epot = -21.6840144832897 | etot = -16.346375022397
+86000 ekin = 2.49552461341928 | erot = 2.57891135879179 | epot = -21.7013866097695 | etot = -16.6269506375584
+87000 ekin = 2.74412164663686 | erot = 2.27071960549929 | epot = -21.6530676787501 | etot = -16.6382264266139
+88000 ekin = 2.42325540443049 | erot = 2.01166226022148 | epot = -21.620500208098 | etot = -17.185582543446
+89000 ekin = 2.74715165375019 | erot = 2.86831839814241 | epot = -21.6651036699476 | etot = -16.049633618055
+90000 ekin = 2.75576021678781 | erot = 2.79462886776217 | epot = -21.7752595479723 | etot = -16.2248704634224
+91000 ekin = 3.64517684522957 | erot = 3.82431259001013 | epot = -21.7617579983943 | etot = -14.2922685631546
+92000 ekin = 3.37889339251649 | erot = 2.32303090722651 | epot = -21.7801321311465 | etot = -16.0782078314035
+93000 ekin = 2.82261543702396 | erot = 2.72489194379653 | epot = -21.7057050241879 | etot = -16.1581976433674
+94000 ekin = 1.78504894050682 | erot = 2.34731212875094 | epot = -21.7115547557575 | etot = -17.5791936864998
+95000 ekin = 2.31604213030838 | erot = 2.33080955143291 | epot = -21.6926122528237 | etot = -17.0457605710824
+96000 ekin = 1.99649390030178 | erot = 2.29491155541349 | epot = -21.603957729255 | etot = -17.3125522735397
+97000 ekin = 1.74325563389941 | erot = 1.9682097158716 | epot = -21.5273627901082 | etot = -17.8158974403372
+98000 ekin = 1.95377102338628 | erot = 2.45395461243938 | epot = -21.5392657614428 | etot = -17.1315401256171
+99000 ekin = 1.60774762371816 | erot = 2.71894495064821 | epot = -21.5162045214457 | etot = -17.1895119470793
+100000 ekin = 1.98985259010341 | erot = 2.53591425758514 | epot = -21.4464142923909 | etot = -16.9206474447024
+101000 ekin = 2.26527305615636 | erot = 2.25854332714983 | epot = -21.4315686278575 | etot = -16.9077522445513
+102000 ekin = 3.13155867596022 | erot = 2.18390335417274 | epot = -21.3972099516838 | etot = -16.0817479215509
+103000 ekin = 2.80837906107915 | erot = 2.28869139360349 | epot = -21.4363473740261 | etot = -16.3392769193434
+104000 ekin = 3.72846965198347 | erot = 2.64018309888269 | epot = -21.490024667642 | etot = -15.1213719167758
+105000 ekin = 4.12726300603839 | erot = 1.63413705559716 | epot = -21.5948161011314 | etot = -15.8334160394959
+106000 ekin = 3.36033045358037 | erot = 2.02550333373744 | epot = -21.7225342403058 | etot = -16.336700452988
+107000 ekin = 2.76122981665345 | erot = 2.30674945991967 | epot = -21.6586977458842 | etot = -16.5907184693111
+108000 ekin = 3.49104847766834 | erot = 2.14612941883229 | epot = -21.6000842556863 | etot = -15.9629063591856
+109000 ekin = 2.39473701091878 | erot = 2.92381224100063 | epot = -21.6185956054319 | etot = -16.3000463535125
+110000 ekin = 3.22280887864977 | erot = 2.6968940270254 | epot = -21.7122614276733 | etot = -15.7925585219981
+111000 ekin = 2.65883766829333 | erot = 2.74076708381971 | epot = -21.6899577708721 | etot = -16.2903530187591
+112000 ekin = 2.38835595891625 | erot = 2.23084999771164 | epot = -21.4911087506568 | etot = -16.8719027940289
+113000 ekin = 1.95354846513695 | erot = 1.83295573289019 | epot = -21.3316631204777 | etot = -17.5451589224506
+114000 ekin = 2.58273911122333 | erot = 2.13333482475074 | epot = -21.2506439873192 | etot = -16.5345700513451
+115000 ekin = 2.01523785570741 | erot = 2.02524789535622 | epot = -21.1285802375289 | etot = -17.0880944864653
+116000 ekin = 2.23842881532554 | erot = 3.28226425149225 | epot = -20.9689019297205 | etot = -15.4482088629027
+117000 ekin = 2.41633556091113 | erot = 1.53580779521678 | epot = -20.8748520117369 | etot = -16.922708655609
+118000 ekin = 2.49049555400504 | erot = 1.88429062788073 | epot = -20.8237622863378 | etot = -16.4489761044521
+119000 ekin = 3.11084268439668 | erot = 2.47933813061418 | epot = -20.7691613564654 | etot = -15.1789805414545
+120000 ekin = 2.01102959552626 | erot = 2.8502359740821 | epot = -20.7500567460862 | etot = -15.8887911764778
+121000 ekin = 1.86624970174859 | erot = 2.53262247077158 | epot = -20.7773407063713 | etot = -16.3784685338512
+122000 ekin = 1.54224295202022 | erot = 1.6470090599507 | epot = -20.9378604971195 | etot = -17.7486084851486
+123000 ekin = 1.73449532735131 | erot = 1.76189773880274 | epot = -20.8930291913399 | etot = -17.3966361251859
+124000 ekin = 1.77340525445646 | erot = 2.35902008654296 | epot = -20.8692917661689 | etot = -16.7368664251695
+125000 ekin = 1.99152184435385 | erot = 1.87034203094712 | epot = -20.9611678911766 | etot = -17.0993040158757
+126000 ekin = 2.58001379637825 | erot = 2.88776542454285 | epot = -21.1328618641301 | etot = -15.665082643209
+127000 ekin = 2.11459256732823 | erot = 1.64989233578744 | epot = -21.1629142067831 | etot = -17.3984293036674
+128000 ekin = 1.85147684735466 | erot = 2.22752092718431 | epot = -21.2789914173496 | etot = -17.1999936428106
+129000 ekin = 2.72027912961951 | erot = 2.81967318400925 | epot = -21.4050008293519 | etot = -15.8650485157232
+130000 ekin = 2.16028729279157 | erot = 2.14855189101045 | epot = -21.5152440290312 | etot = -17.2064048452291
+131000 ekin = 2.09369265885246 | erot = 2.94478104923211 | epot = -21.5302623334185 | etot = -16.4917886253339
+132000 ekin = 2.44021758994509 | erot = 2.85326772115926 | epot = -21.5616063061352 | etot = -16.2681209950309
+133000 ekin = 2.78515775601359 | erot = 2.97127171605499 | epot = -21.605872654919 | etot = -15.8494431828505
+134000 ekin = 3.25815226639103 | erot = 2.24295461626719 | epot = -21.5154176862985 | etot = -16.0143108036403
+135000 ekin = 2.96792141465411 | erot = 2.6256692844973 | epot = -21.3539841068239 | etot = -15.7603934076725
+136000 ekin = 2.68719515527176 | erot = 2.28877967285465 | epot = -21.153607594333 | etot = -16.1776327662065
+137000 ekin = 2.91974757585409 | erot = 1.87075101013112 | epot = -21.028338284405 | etot = -16.2378396984198
+138000 ekin = 3.28503443268241 | erot = 2.62784132292636 | epot = -21.0243651212703 | etot = -15.1114893656615
+139000 ekin = 3.08163578986975 | erot = 2.1122022602525 | epot = -21.0870834007113 | etot = -15.8932453505891
+140000 ekin = 2.69996528883377 | erot = 1.80409583711933 | epot = -21.1701332774978 | etot = -16.6660721515447
+141000 ekin = 2.25068676306256 | erot = 2.30596705514078 | epot = -21.3679426621412 | etot = -16.8112888439378
+142000 ekin = 2.53567831853488 | erot = 2.25270951703564 | epot = -21.4696497272813 | etot = -16.6812618917108
+143000 ekin = 2.51025257633095 | erot = 2.34490813785869 | epot = -21.4354188777126 | etot = -16.5802581635229
+144000 ekin = 2.17885596770953 | erot = 2.68144409760418 | epot = -21.3248191816703 | etot = -16.4645191163566
+145000 ekin = 2.84349867621368 | erot = 1.8508587545299 | epot = -21.3109917341923 | etot = -16.6166343034487
+146000 ekin = 3.05753088878413 | erot = 2.72332045337987 | epot = -21.3497303832592 | etot = -15.5688790410952
+147000 ekin = 2.2283021921888 | erot = 2.46740486895351 | epot = -21.2919322514124 | etot = -16.5962251902701
+148000 ekin = 2.82987291110692 | erot = 2.58927177069173 | epot = -21.2274588660736 | etot = -15.8083141842749
+149000 ekin = 2.51807212845508 | erot = 3.51983162929834 | epot = -21.1410648931108 | etot = -15.1031611353574
+150000 ekin = 2.17678230245944 | erot = 3.06982673911451 | epot = -20.9920389037226 | etot = -15.7454298621487
+151000 ekin = 2.28831412321732 | erot = 1.83194727294766 | epot = -20.7674982766615 | etot = -16.6472368804965
+152000 ekin = 1.98301298060938 | erot = 2.46746146894156 | epot = -20.5878298856808 | etot = -16.1373554361298
+153000 ekin = 2.98569507403301 | erot = 1.96326154025061 | epot = -20.3802249991926 | etot = -15.431268384909
+154000 ekin = 2.18397675381597 | erot = 2.65395766658591 | epot = -20.2236899676785 | etot = -15.3857555472766
+155000 ekin = 1.98234389744071 | erot = 3.14484788317619 | epot = -20.3120176541901 | etot = -15.1848258735733
+156000 ekin = 1.79627175784992 | erot = 2.45003190807681 | epot = -20.4427642028629 | etot = -16.1964605369362
+157000 ekin = 2.08813829181571 | erot = 2.86805073450795 | epot = -20.4068963975021 | etot = -15.4507073711785
+158000 ekin = 2.13754629139889 | erot = 2.50565304464043 | epot = -20.5000647108131 | etot = -15.8568653747738
+159000 ekin = 2.32432664951923 | erot = 2.21181195015077 | epot = -20.4461948722556 | etot = -15.9100562725856
+160000 ekin = 2.29843661796481 | erot = 2.04734430906125 | epot = -20.4895307827882 | etot = -16.1437498557622
+161000 ekin = 2.23580165168164 | erot = 3.09795808796494 | epot = -20.4604113949936 | etot = -15.1266516553471
+162000 ekin = 2.27788131701757 | erot = 3.18930781722903 | epot = -20.4055670102948 | etot = -14.9383778760482
+163000 ekin = 2.66209778569769 | erot = 1.99831390079222 | epot = -20.478834119379 | etot = -15.818422432889
+164000 ekin = 2.85237445432713 | erot = 2.09395739893628 | epot = -20.5290893575273 | etot = -15.5827575042639
+165000 ekin = 2.844850377293 | erot = 2.41086867486456 | epot = -20.6036123453942 | etot = -15.3478932932366
+166000 ekin = 2.88871841943243 | erot = 2.75907617861285 | epot = -20.6364060066782 | etot = -14.9886114086329
+167000 ekin = 2.33401011994289 | erot = 2.67924974508076 | epot = -20.6165299772347 | etot = -15.6032701122111
+168000 ekin = 1.92402418255426 | erot = 2.97671028846682 | epot = -20.6579623991061 | etot = -15.757227928085
+169000 ekin = 1.45227250585843 | erot = 3.00044635606599 | epot = -20.6604847017272 | etot = -16.2077658398028
+170000 ekin = 2.38963327875271 | erot = 2.57319962856527 | epot = -20.5917217962717 | etot = -15.6288888889537
+171000 ekin = 2.80845034608602 | erot = 3.23550643318803 | epot = -20.4339401909471 | etot = -14.389983411673
+172000 ekin = 1.75595395868988 | erot = 3.11670644235735 | epot = -20.4303280135804 | etot = -15.5576676125332
+173000 ekin = 2.36542864984832 | erot = 2.33401400621061 | epot = -20.461542301553 | etot = -15.762099645494
+174000 ekin = 2.91188322010058 | erot = 3.02580072847476 | epot = -20.4826483076726 | etot = -14.5449643590973
+175000 ekin = 2.34596314175668 | erot = 2.05518602890955 | epot = -20.4826180285718 | etot = -16.0814688579056
+176000 ekin = 2.34063483491509 | erot = 2.14365101192323 | epot = -20.5223253129403 | etot = -16.038039466102
+177000 ekin = 2.83442610602656 | erot = 2.44228402244709 | epot = -20.5004228147967 | etot = -15.2237126863231
+178000 ekin = 2.56694406156095 | erot = 2.68586423540814 | epot = -20.4487279334542 | etot = -15.1959196364851
+179000 ekin = 2.36213497817569 | erot = 2.35004866474703 | epot = -20.4111045739455 | etot = -15.6989209310228
+180000 ekin = 2.53348788073238 | erot = 3.28552220659809 | epot = -20.4179868807306 | etot = -14.5989767934002
+181000 ekin = 2.81806280535128 | erot = 2.9277911887905 | epot = -20.4222077380284 | etot = -14.6763537438867
+182000 ekin = 2.55815928166599 | erot = 2.53114052662283 | epot = -20.4374186049284 | etot = -15.3481187966396
+183000 ekin = 3.15513311019178 | erot = 1.7631762377912 | epot = -20.355430292536 | etot = -15.437120944553
+184000 ekin = 2.54608747794258 | erot = 2.20087589042825 | epot = -20.388648460888 | etot = -15.6416850925172
+185000 ekin = 2.83324404113538 | erot = 1.64366044927389 | epot = -20.4599770643125 | etot = -15.9830725739032
+186000 ekin = 2.67178115491873 | erot = 3.41386940985046 | epot = -20.4518340351941 | etot = -14.3661834704249
+187000 ekin = 2.41786102272103 | erot = 2.09636717678388 | epot = -20.3904693242667 | etot = -15.8762411247618
+188000 ekin = 2.30328158010595 | erot = 2.38081668198893 | epot = -20.4604445830401 | etot = -15.7763463209452
+189000 ekin = 1.92609803990765 | erot = 2.42815659083887 | epot = -20.470960057862 | etot = -16.1167054271154
+190000 ekin = 1.4869237291126 | erot = 2.45716140381064 | epot = -20.3555681603628 | etot = -16.4114830274395
+191000 ekin = 1.72342312609916 | erot = 2.85677358560256 | epot = -20.3290572965069 | etot = -15.7488605848051
+192000 ekin = 2.11513117542744 | erot = 2.26679791202429 | epot = -20.3542710664828 | etot = -15.9723419790311
+193000 ekin = 1.98080430665886 | erot = 2.28560154541075 | epot = -20.1959446201645 | etot = -15.9295387680949
+194000 ekin = 2.76036393462101 | erot = 2.5712315348034 | epot = -20.4009524060629 | etot = -15.0693569366385
+195000 ekin = 2.15747597920121 | erot = 2.71512450928981 | epot = -20.4684381390347 | etot = -15.5958376505437
+196000 ekin = 1.8393138032202 | erot = 2.10310426752867 | epot = -20.5013626911432 | etot = -16.5589446203943
+197000 ekin = 2.40419423783135 | erot = 3.16599676028603 | epot = -20.5322769981427 | etot = -14.9620860000253
+198000 ekin = 1.83568039567069 | erot = 1.08819548025596 | epot = -20.4497624145598 | etot = -17.5258865386332
+199000 ekin = 2.10723940110973 | erot = 1.84139466096702 | epot = -20.4834760034884 | etot = -16.5348419414116
+200000 ekin = 1.6351440894683 | erot = 3.45549649937619 | epot = -20.5435729502182 | etot = -15.4529323613737
+201000 ekin = 2.55502823457565 | erot = 2.87899420726051 | epot = -20.6217745001984 | etot = -15.1877520583622
+202000 ekin = 1.68252265649348 | erot = 2.82784835003717 | epot = -20.7446927473229 | etot = -16.2343217407922
+203000 ekin = 2.27859911548739 | erot = 1.37677464313892 | epot = -20.9183559374103 | etot = -17.262982178784
+204000 ekin = 1.76471790528265 | erot = 2.11787243736417 | epot = -21.215165479647 | etot = -17.3325751370002
+205000 ekin = 2.65592648219469 | erot = 2.73882563801557 | epot = -21.4243664663511 | etot = -16.0296143461409
+206000 ekin = 1.98157342763896 | erot = 2.53048181159552 | epot = -21.5779920358209 | etot = -17.0659367965864
+207000 ekin = 2.73542812066325 | erot = 2.90705163951399 | epot = -21.725567847324 | etot = -16.0830880871467
+208000 ekin = 2.27126454243706 | erot = 1.80215606274351 | epot = -21.7860683187495 | etot = -17.712647713569
+209000 ekin = 2.70228152644459 | erot = 3.27736485013164 | epot = -21.8140234703161 | etot = -15.8343770937399
+210000 ekin = 2.95057917247322 | erot = 2.53500536914665 | epot = -21.8281158755865 | etot = -16.3425313339666
+211000 ekin = 1.62308417534784 | erot = 3.12689361132934 | epot = -21.9370425736338 | etot = -17.1870647869566
+212000 ekin = 2.41397341044729 | erot = 1.55937305197024 | epot = -22.0227967001242 | etot = -18.0494502377066
+213000 ekin = 3.59790592056133 | erot = 1.80238311486057 | epot = -22.0522886390217 | etot = -16.6519996035998
+214000 ekin = 2.33388647040504 | erot = 3.31765188606072 | epot = -22.094864769502 | etot = -16.4433264130362
+215000 ekin = 1.68599483699518 | erot = 1.6886960206665 | epot = -22.1387093976738 | etot = -18.7640185400121
+216000 ekin = 2.16478915390126 | erot = 2.01267715021607 | epot = -22.1600459208976 | etot = -17.9825796167803
+217000 ekin = 2.24764773818369 | erot = 1.76959956238714 | epot = -22.2196958818046 | etot = -18.2024485812337
+218000 ekin = 3.09787142239507 | erot = 2.147360123501 | epot = -22.187729835915 | etot = -16.942498290019
+219000 ekin = 2.73529690755447 | erot = 2.24432205869896 | epot = -22.2208863882435 | etot = -17.2412674219901
+220000 ekin = 1.59897669601942 | erot = 2.09687665120016 | epot = -22.1905436455753 | etot = -18.4946902983557
+221000 ekin = 2.02036723190665 | erot = 2.09556761809996 | epot = -22.1918422762317 | etot = -18.0759074262251
+222000 ekin = 1.49638242871729 | erot = 2.60155067871545 | epot = -22.2138680442106 | etot = -18.1159349367779
+223000 ekin = 1.87035956176731 | erot = 2.17428364138641 | epot = -22.2522300106432 | etot = -18.2075868074895
+224000 ekin = 2.00012234158446 | erot = 2.08797924503085 | epot = -22.3008209317274 | etot = -18.2127193451121
+225000 ekin = 2.76899981482197 | erot = 2.10407741019115 | epot = -22.2923280876379 | etot = -17.4192508626248
+226000 ekin = 1.65594195825997 | erot = 2.96408405246179 | epot = -22.2412422409935 | etot = -17.6212162302717
+227000 ekin = 1.65149334350461 | erot = 2.33624919097943 | epot = -22.1839030474218 | etot = -18.1961605129378
+228000 ekin = 1.77667520093955 | erot = 2.07022248763616 | epot = -22.190082399945 | etot = -18.3431847113693
+229000 ekin = 1.75998954286045 | erot = 1.99971962659531 | epot = -22.1925536092818 | etot = -18.432844439826
+230000 ekin = 1.85550710350725 | erot = 2.74978389359617 | epot = -22.2323181394799 | etot = -17.6270271423765
+231000 ekin = 1.97404425726792 | erot = 2.8591085722124 | epot = -22.3587778332499 | etot = -17.5256250037696
+232000 ekin = 1.83594071902042 | erot = 1.84486816748803 | epot = -22.4142326949303 | etot = -18.7334238084218
+233000 ekin = 1.9775557551425 | erot = 2.77476973317783 | epot = -22.4730971080617 | etot = -17.7207716197414
+234000 ekin = 2.04507964635856 | erot = 2.12412888091634 | epot = -22.4528692690191 | etot = -18.2836607417442
+235000 ekin = 1.83741797080413 | erot = 2.27527404789702 | epot = -22.3894037590401 | etot = -18.2767117403389
+236000 ekin = 2.29676135534337 | erot = 2.73772269108634 | epot = -22.3437181608649 | etot = -17.3092341144352
+237000 ekin = 2.99612158854431 | erot = 2.54830043008273 | epot = -22.3785677193778 | etot = -16.8341457007508
+238000 ekin = 2.84856377450785 | erot = 1.51843159349686 | epot = -22.4925648554082 | etot = -18.1255694874035
+239000 ekin = 2.34941565742248 | erot = 2.2748078935664 | epot = -22.5183324837169 | etot = -17.894108932728
+240000 ekin = 2.51839888496975 | erot = 2.75953618107037 | epot = -22.5431072760399 | etot = -17.2651722099998
+241000 ekin = 2.14848726876551 | erot = 2.03960215902078 | epot = -22.5438722492198 | etot = -18.3557828214335
+242000 ekin = 2.82792017740818 | erot = 2.33166189618953 | epot = -22.5196653288642 | etot = -17.3600832552665
+243000 ekin = 3.09639727716721 | erot = 2.2796836117743 | epot = -22.5255221472051 | etot = -17.1494412582636
+244000 ekin = 2.00770290751963 | erot = 2.92818946227802 | epot = -22.3843525086898 | etot = -17.4484601388922
+245000 ekin = 2.20153185882779 | erot = 2.35319297711805 | epot = -22.3136015343845 | etot = -17.7588766984386
+246000 ekin = 1.71888815358301 | erot = 2.54639055911096 | epot = -22.2435936631228 | etot = -17.9783149504288
+247000 ekin = 1.80658675177085 | erot = 2.51921445221004 | epot = -22.1330576416749 | etot = -17.807256437694
+248000 ekin = 1.85207364211154 | erot = 2.4683032200598 | epot = -21.9568887677588 | etot = -17.6365119055875
+249000 ekin = 2.51856601001609 | erot = 2.93661977849076 | epot = -21.9760448332988 | etot = -16.520859044792
+250000 ekin = 1.90610664800785 | erot = 2.13761070048004 | epot = -21.9519106904868 | etot = -17.9081933419989
+251000 ekin = 1.91301466450533 | erot = 2.19381594165343 | epot = -21.9658986962505 | etot = -17.8590680900917
+252000 ekin = 1.7694506809982 | erot = 2.34380777374446 | epot = -21.9987732022196 | etot = -17.885514747477
+253000 ekin = 2.53390618906554 | erot = 2.11580051628288 | epot = -21.963923072657 | etot = -17.3142163673086
+254000 ekin = 2.73814680625822 | erot = 1.97658911847143 | epot = -21.8873118634952 | etot = -17.1725759387655
+255000 ekin = 2.58414822446348 | erot = 1.92162376235726 | epot = -21.9046684320646 | etot = -17.3988964452439
+256000 ekin = 2.83533171191429 | erot = 2.34556852499195 | epot = -21.9918136976116 | etot = -16.8109134607054
+257000 ekin = 1.79080741322806 | erot = 2.1583309436755 | epot = -21.9764016664672 | etot = -18.0272633095636
+258000 ekin = 2.02546985592639 | erot = 2.37900731903622 | epot = -21.94696880393 | etot = -17.5424916289674
+259000 ekin = 2.02120852322937 | erot = 2.65082205319526 | epot = -21.8753889290559 | etot = -17.2033583526313
+260000 ekin = 2.5418831241984 | erot = 1.76900593628532 | epot = -21.7382501086084 | etot = -17.4273610481247
+261000 ekin = 2.37202203889564 | erot = 3.05365451397859 | epot = -21.6500401894419 | etot = -16.2243636365676
+262000 ekin = 2.36703059840232 | erot = 2.59857255579641 | epot = -21.5636222051381 | etot = -16.5980190509394
+263000 ekin = 1.48725867643513 | erot = 3.56097093668928 | epot = -21.4829067033817 | etot = -16.4346770902573
+264000 ekin = 2.01712659940279 | erot = 2.56045232695787 | epot = -21.3650896532119 | etot = -16.7875107268513
+265000 ekin = 1.9256806454763 | erot = 2.45301887212087 | epot = -21.1763501751048 | etot = -16.7976506575077
+266000 ekin = 2.43579391271629 | erot = 2.13017920290526 | epot = -21.0638256055522 | etot = -16.4978524899306
+267000 ekin = 2.6797061400345 | erot = 1.87217347640716 | epot = -21.1659208952924 | etot = -16.6140412788507
+268000 ekin = 2.81167219084083 | erot = 3.48365196567131 | epot = -21.1805665035137 | etot = -14.8852423470016
+269000 ekin = 3.65006310127924 | erot = 2.0633180554268 | epot = -21.2804404454309 | etot = -15.5670592887249
+270000 ekin = 3.70718183825424 | erot = 2.6634661985827 | epot = -21.334700072238 | etot = -14.9640520354011
+271000 ekin = 3.1228861362751 | erot = 2.80382846107485 | epot = -21.2768519170945 | etot = -15.3501373197446
+272000 ekin = 2.18441964103106 | erot = 2.48838927155419 | epot = -21.1586936970712 | etot = -16.485884784486
+273000 ekin = 1.62367738669515 | erot = 2.06613684999152 | epot = -21.1463832607497 | etot = -17.4565690240631
+274000 ekin = 2.09483537524525 | erot = 1.73683037596794 | epot = -21.0854569400916 | etot = -17.2537911888784
+275000 ekin = 2.15896719638319 | erot = 2.63807604617379 | epot = -21.0218219035778 | etot = -16.2247786610208
+276000 ekin = 2.53400161244232 | erot = 2.28806220778739 | epot = -20.9035185671206 | etot = -16.0814547468909
+277000 ekin = 2.75382631570864 | erot = 1.72673567196237 | epot = -20.8706109377323 | etot = -16.3900489500613
+278000 ekin = 2.91491290628895 | erot = 2.77311291328583 | epot = -20.9317610514473 | etot = -15.2437352318725
+279000 ekin = 2.02517025977243 | erot = 2.09305476585062 | epot = -20.9442742425091 | etot = -16.826049216886
+280000 ekin = 1.97753710970474 | erot = 3.61678072163941 | epot = -21.0262558542301 | etot = -15.431938022886
+281000 ekin = 1.82419322507649 | erot = 1.6651781366915 | epot = -21.1201806472721 | etot = -17.6308092855041
+282000 ekin = 2.24724891412515 | erot = 2.76163411959958 | epot = -21.2471566590785 | etot = -16.2382736253537
+283000 ekin = 1.95235148273684 | erot = 2.19247815633163 | epot = -21.3658384247974 | etot = -17.2210087857289
+284000 ekin = 2.37420245103293 | erot = 2.92847343390954 | epot = -21.4354988362253 | etot = -16.1328229512828
+285000 ekin = 2.14111042832144 | erot = 1.93272604759549 | epot = -21.4249163187885 | etot = -17.3510798428716
+286000 ekin = 2.3089931854671 | erot = 2.9549878352624 | epot = -21.410690858081 | etot = -16.1467098373515
+287000 ekin = 2.75740939203045 | erot = 2.54992948452122 | epot = -21.361349627387 | etot = -16.0540107508354
+288000 ekin = 2.4973684902549 | erot = 1.77921390189244 | epot = -21.3226552597778 | etot = -17.0460728676305
+289000 ekin = 3.03667111409878 | erot = 2.27333969470544 | epot = -21.2624849218961 | etot = -15.9524741130919
+290000 ekin = 2.93615271039474 | erot = 2.05980439278362 | epot = -21.2683689035894 | etot = -16.272411800411
+291000 ekin = 2.34386107667528 | erot = 1.46321938248152 | epot = -21.2140383631523 | etot = -17.4069579039955
+292000 ekin = 2.65918419203853 | erot = 1.89282969390395 | epot = -21.2236371489175 | etot = -16.671623262975
+293000 ekin = 1.65980211274946 | erot = 1.93596248005317 | epot = -21.1709242407238 | etot = -17.5751596479212
+294000 ekin = 2.05177259027721 | erot = 2.70937868067951 | epot = -21.118695679562 | etot = -16.3575444086052
+295000 ekin = 2.18091316361484 | erot = 2.29658422251402 | epot = -21.1063478242178 | etot = -16.628850438089
+296000 ekin = 1.73512163732749 | erot = 2.2939087869047 | epot = -21.0753058385671 | etot = -17.0462754143349
+297000 ekin = 2.14034245047531 | erot = 2.48337000971383 | epot = -21.0179202381765 | etot = -16.3942077779874
+298000 ekin = 1.86633783948898 | erot = 2.24123109190867 | epot = -21.0191121214796 | etot = -16.9115431900819
+299000 ekin = 2.3724958410662 | erot = 2.94115676424376 | epot = -21.0282251986753 | etot = -15.7145725933653
+300000 ekin = 2.00915095981889 | erot = 2.49876359248192 | epot = -21.0962245214173 | etot = -16.5883099691165
+301000 ekin = 2.44395311761861 | erot = 2.22130936182324 | epot = -21.2587123479617 | etot = -16.5934498685199
+302000 ekin = 1.78695328404457 | erot = 3.23471772753344 | epot = -21.2051813270302 | etot = -16.1835103154522
+303000 ekin = 2.83554228892005 | erot = 2.41847408993813 | epot = -20.9895087538096 | etot = -15.7354923749514
+304000 ekin = 2.5748344551977 | erot = 2.53904386184566 | epot = -20.8081548458415 | etot = -15.6942765287982
+305000 ekin = 2.7080077219652 | erot = 1.93232119496624 | epot = -20.6487181745961 | etot = -16.0083892576647
+306000 ekin = 2.90325321533282 | erot = 3.77773540311511 | epot = -20.4326722871757 | etot = -13.7516836687278
+307000 ekin = 2.88661727018521 | erot = 2.83930546331975 | epot = -20.3983368956182 | etot = -14.6724141621132
+308000 ekin = 3.37996683871918 | erot = 2.49138508028931 | epot = -20.552942799017 | etot = -14.6815908800085
+309000 ekin = 3.12919794943962 | erot = 2.78097460391087 | epot = -20.6724065522225 | etot = -14.7622339988721
+310000 ekin = 4.00288303942773 | erot = 2.40415595777585 | epot = -20.7404846798012 | etot = -14.3334456825976
+311000 ekin = 2.45489637305039 | erot = 2.48059788345602 | epot = -20.8349673239367 | etot = -15.8994730674303
+312000 ekin = 2.1846981771899 | erot = 2.59716127944679 | epot = -21.0216008775948 | etot = -16.2397414209581
+313000 ekin = 2.317703564151 | erot = 2.6789227458398 | epot = -21.1436144398564 | etot = -16.1469881298656
+314000 ekin = 3.10983720618674 | erot = 2.59460588654298 | epot = -21.2043761466802 | etot = -15.4999330539505
+315000 ekin = 2.33862397078109 | erot = 1.98845631142114 | epot = -21.3029862184383 | etot = -16.9759059362361
+316000 ekin = 2.43344794069394 | erot = 2.51299367709113 | epot = -21.3421274589086 | etot = -16.3956858411235
+317000 ekin = 2.50816133147315 | erot = 3.00688521936971 | epot = -21.4846717448988 | etot = -15.969625194056
+318000 ekin = 2.72917982659687 | erot = 2.42929045755142 | epot = -21.6108055559997 | etot = -16.4523352718514
+319000 ekin = 2.48086277537112 | erot = 2.63657928805308 | epot = -21.6619103971116 | etot = -16.5444683336874
+320000 ekin = 1.90802035381194 | erot = 2.16713074776292 | epot = -21.6222748683971 | etot = -17.5471237668222
+321000 ekin = 2.07147349086639 | erot = 2.14000512746672 | epot = -21.5609071534361 | etot = -17.349428535103
+322000 ekin = 2.7299327433742 | erot = 2.52579911851033 | epot = -21.5408838138262 | etot = -16.2851519519417
+323000 ekin = 2.35554157311837 | erot = 1.55880476831801 | epot = -21.5370575084776 | etot = -17.6227111670412
+324000 ekin = 2.99908558249139 | erot = 2.58858747384884 | epot = -21.5193356351758 | etot = -15.9316625788355
+325000 ekin = 3.6149106267122 | erot = 2.18887623212488 | epot = -21.4055316941325 | etot = -15.6017448352954
+326000 ekin = 3.19807107640948 | erot = 2.07597635149098 | epot = -21.2986717632965 | etot = -16.024624335396
+327000 ekin = 3.51238780584219 | erot = 2.15176972005387 | epot = -21.2528747486845 | etot = -15.5887172227884
+328000 ekin = 2.85561662329478 | erot = 2.09194555244722 | epot = -21.0237273825278 | etot = -16.0761652067858
+329000 ekin = 2.57837354979333 | erot = 2.79394986965183 | epot = -20.924353525386 | etot = -15.5520301059408
+330000 ekin = 2.27396264848732 | erot = 2.43444416676745 | epot = -20.851387353627 | etot = -16.1429805383722
+331000 ekin = 2.40929351707062 | erot = 2.35903201134677 | epot = -20.820794485097 | etot = -16.0524689566796
+332000 ekin = 1.87084558474312 | erot = 3.323746792107 | epot = -20.720871531961 | etot = -15.5262791551108
+333000 ekin = 2.79442922039425 | erot = 2.96048079254389 | epot = -20.7710249914728 | etot = -15.0161149785347
+334000 ekin = 3.28901105496772 | erot = 3.15776523008122 | epot = -20.9492332847824 | etot = -14.5024569997335
+335000 ekin = 2.44459135519565 | erot = 3.10396420593868 | epot = -20.996910891307 | etot = -15.4483553301726
+336000 ekin = 2.63217882625589 | erot = 2.42921308162644 | epot = -20.8802004705292 | etot = -15.8188085626469
+337000 ekin = 2.62628694897184 | erot = 4.14416682302787 | epot = -20.9592982326719 | etot = -14.1888444606722
+338000 ekin = 2.6285277466769 | erot = 2.82341344702172 | epot = -21.0916810024828 | etot = -15.6397398087842
+339000 ekin = 2.70469042740986 | erot = 2.04044554380182 | epot = -21.1596057068676 | etot = -16.4144697356559
+340000 ekin = 2.35821398094898 | erot = 3.96153682034109 | epot = -21.2009699386477 | etot = -14.8812191373576
+341000 ekin = 2.1586156852311 | erot = 3.15511435317883 | epot = -21.1160094129661 | etot = -15.8022793745562
+342000 ekin = 2.74841316500059 | erot = 1.79353858309003 | epot = -20.969825005758 | etot = -16.4278732576674
+343000 ekin = 2.34105659024825 | erot = 2.11867727943617 | epot = -20.8715761603995 | etot = -16.4118422907151
+344000 ekin = 2.08394734923445 | erot = 2.48599910017424 | epot = -20.8318622292343 | etot = -16.2619157798256
+345000 ekin = 2.05525947453451 | erot = 2.77373938479235 | epot = -20.9330607790443 | etot = -16.1040619197175
+346000 ekin = 1.99475462237096 | erot = 2.76691981271996 | epot = -20.9895100159693 | etot = -16.2278355808784
+347000 ekin = 2.50063681172538 | erot = 2.72912486882233 | epot = -20.9270038055935 | etot = -15.6972421250458
+348000 ekin = 2.63861698504615 | erot = 2.36389256684396 | epot = -20.8747488418386 | etot = -15.8722392899485
+349000 ekin = 2.6156601262073 | erot = 2.55072727899632 | epot = -21.0241583995537 | etot = -15.8577709943501
+350000 ekin = 2.26682469943273 | erot = 3.09324865123119 | epot = -21.2011216824067 | etot = -15.8410483317428
+351000 ekin = 2.09669036104182 | erot = 2.88450713900737 | epot = -21.2212413170376 | etot = -16.2400438169884
+352000 ekin = 2.11988536781455 | erot = 2.46027714494653 | epot = -21.2137291106015 | etot = -16.6335665978404
+353000 ekin = 1.89454369026833 | erot = 2.46650703132122 | epot = -21.257402824183 | etot = -16.8963521025934
+354000 ekin = 2.06442839414072 | erot = 2.50977000531684 | epot = -21.3448491996996 | etot = -16.770650800242
+355000 ekin = 2.34771312563938 | erot = 2.42109669303317 | epot = -21.3161818349904 | etot = -16.5473720163179
+356000 ekin = 3.19249430555934 | erot = 2.58961457063096 | epot = -21.2716702371444 | etot = -15.4895613609541
+357000 ekin = 1.68752825219065 | erot = 2.00352166292633 | epot = -21.2636310736873 | etot = -17.5725811585704
+358000 ekin = 2.01774597395433 | erot = 2.27419880057539 | epot = -21.1820477801384 | etot = -16.8901030056087
+359000 ekin = 1.64859465566237 | erot = 1.91377800523667 | epot = -21.0322298778818 | etot = -17.4698572169828
+360000 ekin = 1.98894806425064 | erot = 2.20083404746503 | epot = -20.9042861155599 | etot = -16.7145040038442
+361000 ekin = 2.48411287892138 | erot = 2.58662906041273 | epot = -20.9902468642362 | etot = -15.9195049249021
+362000 ekin = 1.59204477610909 | erot = 1.63953590188426 | epot = -21.0421420308362 | etot = -17.8105613528428
+363000 ekin = 2.62886157913973 | erot = 2.00665568166525 | epot = -21.0896265903083 | etot = -16.4541093295033
+364000 ekin = 2.19815597894263 | erot = 2.3453337825043 | epot = -21.2051526325076 | etot = -16.6616628710607
+365000 ekin = 1.68231686970893 | erot = 1.73118753276556 | epot = -21.3295612119502 | etot = -17.9160568094757
+366000 ekin = 1.97010616386874 | erot = 3.19711865556512 | epot = -21.342857701358 | etot = -16.1756328819241
+367000 ekin = 1.89117943379658 | erot = 2.01367696143291 | epot = -21.2702604905457 | etot = -17.3654040953162
+368000 ekin = 2.15118086127361 | erot = 2.32041486906297 | epot = -21.3569973423449 | etot = -16.8854016120084
+369000 ekin = 1.9245852081307 | erot = 2.68289663797181 | epot = -21.4476328201889 | etot = -16.8401509740864
+370000 ekin = 2.65248358451567 | erot = 1.38987949903686 | epot = -21.4904056523444 | etot = -17.4480425687918
+371000 ekin = 2.14016833408318 | erot = 2.53612783641263 | epot = -21.411859012805 | etot = -16.7355628423092
+372000 ekin = 2.41002441609998 | erot = 2.48582170708356 | epot = -21.3356988041058 | etot = -16.4398526809223
+373000 ekin = 3.15330283751964 | erot = 1.78939181917622 | epot = -21.3147053177779 | etot = -16.3720106610821
+374000 ekin = 3.00600215527816 | erot = 2.81075111635829 | epot = -21.1555612026384 | etot = -15.338807931002
+375000 ekin = 2.30701726398762 | erot = 2.45176813140163 | epot = -21.0301207869348 | etot = -16.2713353915456
+376000 ekin = 2.84969483368163 | erot = 1.80454014990989 | epot = -20.9913462004071 | etot = -16.3371112168155
+377000 ekin = 2.99985480653855 | erot = 1.75600491796041 | epot = -20.9159158504652 | etot = -16.1600561259663
+378000 ekin = 2.16943918213892 | erot = 3.09197354636979 | epot = -20.9288929876913 | etot = -15.6674802591826
+379000 ekin = 1.29043408373901 | erot = 1.98133193008984 | epot = -20.9547678960174 | etot = -17.6830018821886
+380000 ekin = 1.62578229800639 | erot = 2.37682588209541 | epot = -21.0376439622141 | etot = -17.0350357821123
+381000 ekin = 1.90860633213654 | erot = 2.33445489711269 | epot = -21.0368433001662 | etot = -16.793782070917
+382000 ekin = 2.50160606374432 | erot = 2.57643999909647 | epot = -21.1013731126881 | etot = -16.0233270498473
+383000 ekin = 2.27277585884086 | erot = 2.28672280475153 | epot = -21.0579280260376 | etot = -16.4984293624452
+384000 ekin = 2.20250563644918 | erot = 1.77542868362494 | epot = -21.0175919496069 | etot = -17.0396576295328
+385000 ekin = 2.89735241542521 | erot = 3.06556592848616 | epot = -21.0410791180899 | etot = -15.0781607741785
+386000 ekin = 2.51987506904177 | erot = 3.00420290309539 | epot = -21.0330743261708 | etot = -15.5089963540336
+387000 ekin = 2.34329022071913 | erot = 2.44401391549509 | epot = -20.9782106602308 | etot = -16.1909065240166
+388000 ekin = 2.58554684050076 | erot = 3.24557608403617 | epot = -20.9666010104406 | etot = -15.1354780859037
+389000 ekin = 3.3826068254426 | erot = 2.29786513596162 | epot = -20.9878221066372 | etot = -15.3073501452329
+390000 ekin = 2.75660817135671 | erot = 2.11254683844235 | epot = -20.9841946375191 | etot = -16.1150396277201
+391000 ekin = 2.97063289465891 | erot = 1.96378812837447 | epot = -20.9923116037879 | etot = -16.0578905807546
+392000 ekin = 2.34806855591043 | erot = 2.17288367376337 | epot = -21.1371407868237 | etot = -16.6161885571499
+393000 ekin = 2.2614087070019 | erot = 1.28790778629252 | epot = -21.2320884235218 | etot = -17.6827719302274
+394000 ekin = 2.10627067708356 | erot = 2.52191364014957 | epot = -21.2164623060641 | etot = -16.588277988831
+395000 ekin = 2.0789722675595 | erot = 2.63051534960195 | epot = -21.2393512454933 | etot = -16.5298636283319
+396000 ekin = 2.28912536328102 | erot = 2.13269562305926 | epot = -21.2037210473647 | etot = -16.7819000610244
+397000 ekin = 2.70456621376039 | erot = 1.98718189504727 | epot = -21.0748597774872 | etot = -16.3831116686795
+398000 ekin = 1.9206420745127 | erot = 2.03574041855157 | epot = -20.995278364271 | etot = -17.0388958712067
+399000 ekin = 2.30922664749083 | erot = 2.97861269366351 | epot = -20.9261390750166 | etot = -15.6382997338623
+400000 ekin = 2.14518904483552 | erot = 1.96962035139287 | epot = -20.8446747082555 | etot = -16.7298653120271
+401000 ekin = 2.3067795658842 | erot = 2.34205400902549 | epot = -20.7493205343958 | etot = -16.1004869594861
+402000 ekin = 3.01851835826577 | erot = 3.80008817198254 | epot = -20.6730374357049 | etot = -13.8544309054566
+403000 ekin = 1.89066029258315 | erot = 3.48818631141181 | epot = -20.693773732039 | etot = -15.314927128044
+404000 ekin = 1.41375978297528 | erot = 2.23985514975078 | epot = -20.7143943264468 | etot = -17.0607793937207
+405000 ekin = 1.72201324126964 | erot = 1.97150027953443 | epot = -20.6743775577839 | etot = -16.9808640369798
+406000 ekin = 1.86363781887663 | erot = 2.2017627441282 | epot = -20.5394407365341 | etot = -16.4740401735293
+407000 ekin = 1.70401111115087 | erot = 1.93439699046857 | epot = -20.4204904145467 | etot = -16.7820823129273
+408000 ekin = 1.41169325656762 | erot = 2.86803249389363 | epot = -20.4447568772029 | etot = -16.1650311267416
+409000 ekin = 1.9273673345307 | erot = 1.7987467235013 | epot = -20.4998840455585 | etot = -16.7737699875265
+410000 ekin = 2.06921393660801 | erot = 1.69592195923814 | epot = -20.463690623264 | etot = -16.6985547274179
+411000 ekin = 2.08555135276276 | erot = 2.59549110499746 | epot = -20.5412198645417 | etot = -15.8601774067815
+412000 ekin = 2.10527284136691 | erot = 2.15029987186114 | epot = -20.6006753340785 | etot = -16.3451026208505
+413000 ekin = 2.3138767660687 | erot = 2.3460194787523 | epot = -20.4649879426563 | etot = -15.8050916978353
+414000 ekin = 2.20594134672254 | erot = 3.13249628832207 | epot = -20.3739492967033 | etot = -15.0355116616587
+415000 ekin = 2.51484908920425 | erot = 2.37570786813853 | epot = -20.3458963865237 | etot = -15.4553394291809
+416000 ekin = 2.40397390514623 | erot = 3.01104628320283 | epot = -20.2513479647614 | etot = -14.8363277764123
+417000 ekin = 2.58104593652433 | erot = 3.03430181092136 | epot = -20.2280519268332 | etot = -14.6127041793875
+418000 ekin = 2.66227596979347 | erot = 2.93716872067351 | epot = -20.2616737173723 | etot = -14.6622290269053
+419000 ekin = 2.14943138164847 | erot = 2.64803956418195 | epot = -20.264145219093 | etot = -15.4666742732626
+420000 ekin = 1.72747018007148 | erot = 2.7603479756351 | epot = -20.2016935813705 | etot = -15.7138754256639
+421000 ekin = 2.07990996992537 | erot = 2.4973504225713 | epot = -20.0914323614563 | etot = -15.5141719689597
+422000 ekin = 1.89134172132532 | erot = 2.54662530612421 | epot = -20.0447479309789 | etot = -15.6067809035294
+423000 ekin = 2.58508710347089 | erot = 2.29877340807843 | epot = -20.0905645853262 | etot = -15.2067040737769
+424000 ekin = 2.92048696759008 | erot = 1.57838610483115 | epot = -20.1912174577401 | etot = -15.6923443853189
+425000 ekin = 2.3503703242082 | erot = 2.6939739689077 | epot = -20.1826895049774 | etot = -15.1383452118615
+426000 ekin = 2.22168623423727 | erot = 2.47437452441745 | epot = -20.0723118749851 | etot = -15.3762511163304
+427000 ekin = 1.93800562615018 | erot = 2.63387195402405 | epot = -20.0657753528381 | etot = -15.4938977726639
+428000 ekin = 2.21486790291174 | erot = 2.10875271281421 | epot = -20.1925926621884 | etot = -15.8689720464624
+429000 ekin = 1.98506415777162 | erot = 1.65644401380905 | epot = -20.269673517991 | etot = -16.6281653464103
+430000 ekin = 1.65822263867087 | erot = 2.80750721581718 | epot = -20.3335284290795 | etot = -15.8677985745914
+431000 ekin = 2.13643211407969 | erot = 1.53825195205633 | epot = -20.324054036477 | etot = -16.649369970341
+432000 ekin = 1.96168645641422 | erot = 1.91819704003936 | epot = -20.3846743731169 | etot = -16.5047908766633
+433000 ekin = 1.66143135350612 | erot = 2.49432196063527 | epot = -20.5150299004251 | etot = -16.3592765862837
+434000 ekin = 1.47853665852404 | erot = 2.34802901419081 | epot = -20.508620600715 | etot = -16.6820549280002
+435000 ekin = 1.90155323299398 | erot = 1.86243458711087 | epot = -20.5057684053578 | etot = -16.741780585253
+436000 ekin = 2.00653018266252 | erot = 2.01233928149676 | epot = -20.4105781753051 | etot = -16.3917087111458
+437000 ekin = 2.01807440097076 | erot = 2.70772334845618 | epot = -20.3444723819269 | etot = -15.6186746325
+438000 ekin = 2.92542085088362 | erot = 1.76608614793686 | epot = -20.2709764676754 | etot = -15.5794694688549
+439000 ekin = 2.7094345959839 | erot = 2.86427568781434 | epot = -20.1991233226328 | etot = -14.6254130388346
+440000 ekin = 2.50165663912229 | erot = 3.15662971445041 | epot = -20.1630904419972 | etot = -14.5048040884245
+441000 ekin = 2.66218138783034 | erot = 2.38249255937436 | epot = -20.1078485092067 | etot = -15.063174562002
+442000 ekin = 2.09884602008468 | erot = 1.69492117504485 | epot = -20.1293237206481 | etot = -16.3355565255186
+443000 ekin = 1.83675305195932 | erot = 2.40117155433001 | epot = -20.2444036617778 | etot = -16.0064790554885
+444000 ekin = 2.23907158730481 | erot = 2.39021075478672 | epot = -20.3413155885449 | etot = -15.7120332464534
+445000 ekin = 1.60461351507068 | erot = 2.42654085142641 | epot = -20.3618932780596 | etot = -16.3307389115625
+446000 ekin = 1.66887337090825 | erot = 2.33443324433889 | epot = -20.3992640872204 | etot = -16.3959574719733
+447000 ekin = 2.06469231731045 | erot = 2.43335359051358 | epot = -20.3530985234226 | etot = -15.8550526155986
+448000 ekin = 2.87176423240965 | erot = 2.36370109500329 | epot = -20.326546771775 | etot = -15.091081444362
+449000 ekin = 2.75944681775365 | erot = 2.23697025732503 | epot = -20.2722312225661 | etot = -15.2758141474874
+450000 ekin = 1.83314196513689 | erot = 2.16796044645558 | epot = -20.3178885723692 | etot = -16.3167861607767
+451000 ekin = 1.83261445783196 | erot = 2.16068524946403 | epot = -20.3779027846418 | etot = -16.3846030773458
+452000 ekin = 1.83347777646493 | erot = 2.44438624871729 | epot = -20.3626243459477 | etot = -16.0847603207655
+453000 ekin = 2.2417948225134 | erot = 3.2637152689977 | epot = -20.1910061931263 | etot = -14.6854961016152
+454000 ekin = 2.35658314340669 | erot = 2.29919507579684 | epot = -20.0403078938501 | etot = -15.3845296746466
+455000 ekin = 2.30080167907004 | erot = 2.59309610035491 | epot = -19.9244118853603 | etot = -15.0305141059353
+456000 ekin = 2.31751241036553 | erot = 1.96901684548311 | epot = -19.8345457136493 | etot = -15.5480164578006
+457000 ekin = 2.35831047697486 | erot = 3.29682345908104 | epot = -19.853237683047 | etot = -14.1981037469911
+458000 ekin = 1.87354224894056 | erot = 2.52564204489951 | epot = -19.897949132578 | etot = -15.4987648387379
+459000 ekin = 2.68247099519307 | erot = 2.36817534954795 | epot = -20.0649130774861 | etot = -15.0142667327451
+460000 ekin = 2.51818092530534 | erot = 2.46277017057004 | epot = -20.1235491811362 | etot = -15.1425980852608
+461000 ekin = 2.31880094187306 | erot = 2.53235546535914 | epot = -20.1203758299545 | etot = -15.2692194227223
+462000 ekin = 2.12791570850434 | erot = 2.88685144625382 | epot = -20.0941022743702 | etot = -15.079335119612
+463000 ekin = 1.86280316554262 | erot = 3.56105147201551 | epot = -19.9922507516173 | etot = -14.5683961140592
+464000 ekin = 1.65471175894172 | erot = 1.95331214557289 | epot = -19.9609259978904 | etot = -16.3529020933758
+465000 ekin = 1.66995170982479 | erot = 3.93486467011958 | epot = -20.001459240092 | etot = -14.3966428601477
+466000 ekin = 1.85789656205662 | erot = 2.51431804300851 | epot = -20.1777729439741 | etot = -15.805558338909
+467000 ekin = 1.80007225679483 | erot = 2.32305986065848 | epot = -20.2595670017821 | etot = -16.1364348843287
+468000 ekin = 1.60434044260887 | erot = 2.53687320248403 | epot = -20.3174391093868 | etot = -16.1762254642939
+469000 ekin = 2.12511917709205 | erot = 3.04713950204261 | epot = -20.3250840966292 | etot = -15.1528254174945
+470000 ekin = 2.19080624630342 | erot = 3.06797948693252 | epot = -20.2568369960253 | etot = -14.9980512627893
+471000 ekin = 2.53609474899934 | erot = 2.01288250194533 | epot = -20.0871158145543 | etot = -15.5381385636096
+472000 ekin = 2.186895711787 | erot = 2.20738884854999 | epot = -19.9857052273849 | etot = -15.5914206670479
+473000 ekin = 2.6827830837034 | erot = 2.98532143500359 | epot = -19.9278050652209 | etot = -14.2597005465139
+474000 ekin = 2.35347576544017 | erot = 1.60818862423581 | epot = -19.9101988116604 | etot = -15.9485344219844
+475000 ekin = 2.59778481726142 | erot = 1.87756563541795 | epot = -20.0156809311114 | etot = -15.540330478432
+476000 ekin = 2.37944588210687 | erot = 2.07193946347373 | epot = -20.0056427590135 | etot = -15.5542574134329
+477000 ekin = 2.96291367053978 | erot = 2.65306982379557 | epot = -20.1104178967575 | etot = -14.4944344024221
+478000 ekin = 2.53264837126516 | erot = 3.31797592526183 | epot = -20.2563914381042 | etot = -14.4057671415772
+479000 ekin = 1.89931215938048 | erot = 3.3739882817738 | epot = -20.326859707284 | etot = -15.0535592661297
+480000 ekin = 1.95051082123462 | erot = 2.50819098167733 | epot = -20.374526054926 | etot = -15.9158242520141
+481000 ekin = 2.51921802474917 | erot = 2.37663949775375 | epot = -20.4176334723208 | etot = -15.5217759498179
+482000 ekin = 2.95015930344798 | erot = 1.8513382992358 | epot = -20.522212659863 | etot = -15.7207150571792
+483000 ekin = 2.30454726457416 | erot = 2.51007055516216 | epot = -20.5979018726517 | etot = -15.7832840529154
+484000 ekin = 2.90160086311199 | erot = 2.73311411727587 | epot = -20.6335346859617 | etot = -14.9988197055739
+485000 ekin = 2.53752705214054 | erot = 2.50229884636447 | epot = -20.6748733641132 | etot = -15.6350474656082
+486000 ekin = 1.82325139915813 | erot = 2.39980624211393 | epot = -20.6562104770682 | etot = -16.4331528357961
+487000 ekin = 2.1711533290416 | erot = 3.53672146807429 | epot = -20.7337968563405 | etot = -15.0259220592246
+488000 ekin = 2.4313116356346 | erot = 3.63643688883023 | epot = -20.8366978205568 | etot = -14.768949296092
+489000 ekin = 1.80975817340035 | erot = 2.16746852731286 | epot = -20.9713526288043 | etot = -16.9941259280911
+490000 ekin = 1.91886902308968 | erot = 2.90616400797623 | epot = -21.0778621980834 | etot = -16.2528291670175
+491000 ekin = 2.05731750394549 | erot = 2.9158609437173 | epot = -21.1922437330679 | etot = -16.2190652854051
+492000 ekin = 2.05004801133222 | erot = 3.43699412012175 | epot = -21.3173131351883 | etot = -15.8302710037343
+493000 ekin = 1.77159459106831 | erot = 2.616016844702 | epot = -21.4071671239861 | etot = -17.0195556882158
+494000 ekin = 2.81260746431339 | erot = 2.66584464666153 | epot = -21.4763538774473 | etot = -15.9979017664724
+495000 ekin = 2.50319513517912 | erot = 2.72329227712703 | epot = -21.5172897628178 | etot = -16.2908023505116
+496000 ekin = 1.69115266466532 | erot = 2.39474928001116 | epot = -21.4742419476093 | etot = -17.3883400029328
+497000 ekin = 2.44050512257241 | erot = 1.91718313716498 | epot = -21.3447526572289 | etot = -16.9870643974916
+498000 ekin = 2.24762388746851 | erot = 2.08162502546319 | epot = -21.2551082358199 | etot = -16.9258593228883
+499000 ekin = 3.11740025193822 | erot = 1.78875243770483 | epot = -21.2314178167815 | etot = -16.3252651271384
+500000 ekin = 2.09765243705066 | erot = 2.69227459492293 | epot = -21.2086242204009 | etot = -16.4186971884273
+501000 ekin = 2.24828655301258 | erot = 2.15112591471208 | epot = -21.0546472147234 | etot = -16.6552347469988
+502000 ekin = 2.01993839482456 | erot = 2.54114413981723 | epot = -20.9403245523271 | etot = -16.3792420176853
+503000 ekin = 2.12373572447829 | erot = 3.366590267231 | epot = -20.8667032848681 | etot = -15.3763772931588
+504000 ekin = 2.46350802161708 | erot = 3.3145736317215 | epot = -20.779110699506 | etot = -15.0010290461674
+505000 ekin = 3.11987956261102 | erot = 2.72325921562311 | epot = -20.7817382187639 | etot = -14.9385994405298
+506000 ekin = 2.92484304604434 | erot = 2.28972983412041 | epot = -20.7544833703253 | etot = -15.5399104901606
+507000 ekin = 3.71518675739341 | erot = 2.23346745995615 | epot = -20.8669147645377 | etot = -14.9182605471882
+508000 ekin = 3.2833461614869 | erot = 2.96881689665496 | epot = -21.0540960766287 | etot = -14.8019330184869
+509000 ekin = 2.99009784928013 | erot = 2.6194550755102 | epot = -21.1696185853116 | etot = -15.5600656605212
+510000 ekin = 2.91146555226115 | erot = 1.7351294038524 | epot = -21.2476465597361 | etot = -16.6010516036225
+511000 ekin = 2.60021299857668 | erot = 1.43544405936248 | epot = -21.3253632870993 | etot = -17.2897062291601
+512000 ekin = 2.02970755465749 | erot = 2.16254978785826 | epot = -21.423793952397 | etot = -17.2315366098812
+513000 ekin = 1.28128111291514 | erot = 2.56472434135736 | epot = -21.5074176538797 | etot = -17.6614121996072
+514000 ekin = 1.69728610641755 | erot = 2.50579908706835 | epot = -21.6116383418588 | etot = -17.4085531483729
+515000 ekin = 1.96814679878174 | erot = 1.7332186089178 | epot = -21.6685117976104 | etot = -17.9671463899108
+516000 ekin = 2.40233832290582 | erot = 2.40446480211802 | epot = -21.7559776490947 | etot = -16.9491745240709
+517000 ekin = 2.26767464898029 | erot = 2.63985529086677 | epot = -21.8176269935124 | etot = -16.9100970536653
+518000 ekin = 1.85568204074544 | erot = 2.22857990217156 | epot = -21.809273262524 | etot = -17.725011319607
+519000 ekin = 2.30147704698169 | erot = 2.87305923151987 | epot = -21.8963189970375 | etot = -16.721782718536
+520000 ekin = 1.71638720332723 | erot = 2.6601300783116 | epot = -21.9426964260451 | etot = -17.5661791444063
+521000 ekin = 2.01974912202236 | erot = 2.36582562178059 | epot = -21.9357096290975 | etot = -17.5501348852946
+522000 ekin = 2.29089166223601 | erot = 2.97096451333945 | epot = -21.8328115279192 | etot = -16.5709553523437
+523000 ekin = 2.00332810145025 | erot = 2.52997354689617 | epot = -21.8197251002463 | etot = -17.2864234518999
+524000 ekin = 2.56028576870021 | erot = 2.17945695229195 | epot = -21.8891247830004 | etot = -17.1493820620082
+525000 ekin = 2.13606975671418 | erot = 2.18386416902867 | epot = -22.0088703575634 | etot = -17.6889364318205
+526000 ekin = 2.6266463230623 | erot = 2.29511500767329 | epot = -22.1132898012097 | etot = -17.1915284704741
+527000 ekin = 2.499347642124 | erot = 2.06939435180649 | epot = -22.0394887072411 | etot = -17.4707467133106
+528000 ekin = 2.95934805417995 | erot = 2.14178574234221 | epot = -22.0425698498456 | etot = -16.9414360533234
+529000 ekin = 3.49186644168699 | erot = 3.12092842032286 | epot = -21.9896253333055 | etot = -15.3768304712957
+530000 ekin = 3.4070271819895 | erot = 2.79214803400251 | epot = -21.9437945658559 | etot = -15.7446193498639
+531000 ekin = 3.15680110657117 | erot = 2.25918773702242 | epot = -21.934041928131 | etot = -16.5180530845375
+532000 ekin = 3.05817396923003 | erot = 2.49785182539026 | epot = -22.0268430292477 | etot = -16.4708172346274
+533000 ekin = 2.47889031524147 | erot = 2.07480095574302 | epot = -21.9989896181436 | etot = -17.4452983471591
+534000 ekin = 2.02755862410909 | erot = 1.74749904740666 | epot = -21.9376047717871 | etot = -18.1625471002713
+535000 ekin = 2.47179242753511 | erot = 2.45704012106125 | epot = -21.816277432611 | etot = -16.8874448840147
+536000 ekin = 2.07213939743727 | erot = 2.0294331138596 | epot = -21.7921009540847 | etot = -17.6905284427879
+537000 ekin = 1.82766523426288 | erot = 2.86900168118761 | epot = -21.8273662342365 | etot = -17.130699318786
+538000 ekin = 2.7387168552056 | erot = 2.12305877523771 | epot = -21.8144890186803 | etot = -16.952713388237
+539000 ekin = 2.85645929702389 | erot = 1.59136578129351 | epot = -21.9032894202844 | etot = -17.455464341967
+540000 ekin = 2.44263164316874 | erot = 1.93344983951606 | epot = -22.0461482421766 | etot = -17.6700667594918
+541000 ekin = 2.99164758798521 | erot = 2.78110988210369 | epot = -22.1094710367189 | etot = -16.33671356663
+542000 ekin = 1.88437786877021 | erot = 2.69983456587556 | epot = -22.170049707328 | etot = -17.5858372726823
+543000 ekin = 2.78561654681575 | erot = 2.32494373806523 | epot = -22.3371392266546 | etot = -17.2265789417736
+544000 ekin = 2.26238941490537 | erot = 1.75984026070127 | epot = -22.4044443167754 | etot = -18.3822146411687
+545000 ekin = 2.16156561712341 | erot = 2.47025909066086 | epot = -22.4497203735798 | etot = -17.8178956657955
+546000 ekin = 2.22358838818173 | erot = 2.31988408776537 | epot = -22.482643801478 | etot = -17.9391713255309
+547000 ekin = 2.19712621147028 | erot = 1.63906364423738 | epot = -22.389817693167 | etot = -18.5536278374594
+548000 ekin = 1.51032633802649 | erot = 2.34823244367625 | epot = -22.3874093022576 | etot = -18.5288505205548
+549000 ekin = 1.40486100415305 | erot = 2.31768747118255 | epot = -22.4618217230234 | etot = -18.7392732476879
+550000 ekin = 1.62291781227763 | erot = 1.75552862370979 | epot = -22.549725953455 | etot = -19.1712795174675
+551000 ekin = 1.88676425743514 | erot = 2.71329152488648 | epot = -22.5643075195419 | etot = -17.9642517372203
+552000 ekin = 2.01762811460725 | erot = 2.40168378382918 | epot = -22.4887523073802 | etot = -18.0694404089438
+553000 ekin = 2.575871241193 | erot = 2.26685777518883 | epot = -22.4994849213804 | etot = -17.6567559049986
+554000 ekin = 2.9575931575439 | erot = 2.61177071046529 | epot = -22.5234973237222 | etot = -16.954133455713
+555000 ekin = 2.28332371824101 | erot = 2.87998446447841 | epot = -22.5874436764632 | etot = -17.4241354937437
+556000 ekin = 2.46907430964198 | erot = 2.0256597997427 | epot = -22.6208775453815 | etot = -18.1261434359969
+557000 ekin = 2.24899387510303 | erot = 2.39419169075788 | epot = -22.6703262692177 | etot = -18.0271407033568
+558000 ekin = 2.71437930211668 | erot = 2.28346129362921 | epot = -22.6874572962056 | etot = -17.6896167004597
+559000 ekin = 2.68304803331321 | erot = 2.04932053534659 | epot = -22.6344720614715 | etot = -17.9021034928117
+560000 ekin = 2.58787178713846 | erot = 2.24928321032224 | epot = -22.5736568407678 | etot = -17.7365018433071
+561000 ekin = 2.58043988633023 | erot = 1.98199100633948 | epot = -22.4429992470459 | etot = -17.8805683543762
+562000 ekin = 2.29927524273564 | erot = 3.18188488551155 | epot = -22.287237417765 | etot = -16.8060772895178
+563000 ekin = 2.17011945283455 | erot = 2.5972098723297 | epot = -22.3246589311327 | etot = -17.5573296059685
+564000 ekin = 1.98522306584759 | erot = 1.99397732123941 | epot = -22.3408244706878 | etot = -18.3616240836008
+565000 ekin = 2.2220491188364 | erot = 2.04464737334718 | epot = -22.4493799179511 | etot = -18.1826834257675
+566000 ekin = 1.84156813585093 | erot = 2.7052902359086 | epot = -22.4410160518075 | etot = -17.8941576800479
+567000 ekin = 3.02204239053264 | erot = 3.24943052583044 | epot = -22.4316407465854 | etot = -16.1601678302223
+568000 ekin = 3.44576365667645 | erot = 2.27344044248588 | epot = -22.5283884856979 | etot = -16.8091843865356
+569000 ekin = 3.02730051114882 | erot = 3.04151822464621 | epot = -22.5065762014916 | etot = -16.4377574656966
+570000 ekin = 2.81674016105211 | erot = 2.60689581966592 | epot = -22.4733068766407 | etot = -17.0496708959227
+571000 ekin = 2.97181953192571 | erot = 2.77708428753638 | epot = -22.5242663658691 | etot = -16.775362546407
+572000 ekin = 2.19018829046877 | erot = 2.27074414431636 | epot = -22.5063969472132 | etot = -18.0454645124281
+573000 ekin = 2.49976335587693 | erot = 2.11004785480543 | epot = -22.5559025553868 | etot = -17.9460913447044
+574000 ekin = 3.08302568953388 | erot = 2.62950278422063 | epot = -22.6392081963577 | etot = -16.9266797226032
+575000 ekin = 2.15594243104009 | erot = 2.13055081467088 | epot = -22.6666563161298 | etot = -18.3801630704188
+576000 ekin = 2.79602504380197 | erot = 2.82599422424087 | epot = -22.5727968068264 | etot = -16.9507775387836
+577000 ekin = 3.24211145364671 | erot = 2.62989975798801 | epot = -22.5725072763476 | etot = -16.7004960647129
+578000 ekin = 2.37043073152954 | erot = 2.55457335543864 | epot = -22.4217179154841 | etot = -17.4967138285159
+579000 ekin = 2.004623303683 | erot = 2.11256355068972 | epot = -22.2890550197002 | etot = -18.1718681653274
+580000 ekin = 2.46186474866057 | erot = 2.15043415178293 | epot = -22.1867602527968 | etot = -17.5744613523533
+581000 ekin = 2.42646914452466 | erot = 2.84865557232425 | epot = -22.1422737283762 | etot = -16.8671490115273
+582000 ekin = 1.83989043239753 | erot = 3.20515294707749 | epot = -22.190707284627 | etot = -17.145663905152
+583000 ekin = 1.8221312833767 | erot = 3.11129995307954 | epot = -22.2772597226654 | etot = -17.3438284862092
+584000 ekin = 2.38232746989683 | erot = 1.97362131675281 | epot = -22.3012171665544 | etot = -17.9452683799048
+585000 ekin = 1.88837134888157 | erot = 2.24141216552833 | epot = -22.1818327856936 | etot = -18.0520492712837
+586000 ekin = 2.4865049042441 | erot = 1.63816221257403 | epot = -22.1391058849745 | etot = -18.0144387681563
+587000 ekin = 2.45716902128221 | erot = 2.23471038644307 | epot = -22.1665170269878 | etot = -17.4746376192625
+588000 ekin = 2.54015923186908 | erot = 1.72666548015711 | epot = -22.1388677668669 | etot = -17.8720430548408
+589000 ekin = 1.95785791747518 | erot = 2.32182180260208 | epot = -22.1823368876026 | etot = -17.9026571675254
+590000 ekin = 3.0693858729009 | erot = 1.70385545144917 | epot = -22.1612025423003 | etot = -17.3879612179502
+591000 ekin = 1.857452610614 | erot = 2.5815816555521 | epot = -22.125235339337 | etot = -17.6862010731709
+592000 ekin = 2.08370307510696 | erot = 3.7887435223463 | epot = -22.1612182945732 | etot = -16.2887716971199
+593000 ekin = 2.0363360919261 | erot = 2.86651716738088 | epot = -22.1637245197498 | etot = -17.2608712604428
+594000 ekin = 2.550604808165 | erot = 1.67902805584315 | epot = -22.1532510930261 | etot = -17.923618229018
+595000 ekin = 2.16687328786212 | erot = 1.91215082688957 | epot = -22.1596120172239 | etot = -18.0805879024723
+596000 ekin = 1.88499460216773 | erot = 1.93380364432106 | epot = -22.1921117540946 | etot = -18.3733135076058
+597000 ekin = 1.5579806314959 | erot = 2.82241029028705 | epot = -22.2409859137509 | etot = -17.8605949919679
+598000 ekin = 1.82991612774801 | erot = 2.46398345346961 | epot = -22.2189469104398 | etot = -17.9250473292222
+599000 ekin = 2.36423145294125 | erot = 2.48303557748004 | epot = -22.2034969980363 | etot = -17.356229967615
+600000 ekin = 2.0092047602418 | erot = 2.48968346065476 | epot = -22.1180232436743 | etot = -17.6191350227778
+601000 ekin = 2.359596928042 | erot = 2.91211479062806 | epot = -21.9850309373585 | etot = -16.7133192186884
+602000 ekin = 1.9496255189497 | erot = 2.06349712637936 | epot = -21.8268890328184 | etot = -17.8137663874893
+603000 ekin = 2.07691897449729 | erot = 2.77962367505674 | epot = -21.701847039926 | etot = -16.845304390372
+604000 ekin = 1.83038895973186 | erot = 2.89647647782356 | epot = -21.6933206591155 | etot = -16.9664552215601
+605000 ekin = 1.90881330958552 | erot = 2.76144298220857 | epot = -21.646947679332 | etot = -16.9766913875379
+606000 ekin = 2.57385433910675 | erot = 2.1964504177381 | epot = -21.6435167015862 | etot = -16.8732119447413
+607000 ekin = 3.57562679725143 | erot = 3.46826635718132 | epot = -21.7288935649017 | etot = -14.6850004104689
+608000 ekin = 2.68939298485363 | erot = 2.36058796336657 | epot = -21.7914644647537 | etot = -16.7414835165335
+609000 ekin = 2.5671373297698 | erot = 2.58657036263051 | epot = -21.8386717434035 | etot = -16.6849640510032
+610000 ekin = 3.02087096996248 | erot = 3.34178792544732 | epot = -21.9261377523523 | etot = -15.5634788569425
+611000 ekin = 2.90552483882157 | erot = 3.09090105931876 | epot = -22.0177990533077 | etot = -16.0213731551674
+612000 ekin = 2.35852123435901 | erot = 2.08897589334564 | epot = -22.107962167217 | etot = -17.6604650395123
+613000 ekin = 2.49939494423232 | erot = 2.13363848500006 | epot = -22.1410562676797 | etot = -17.5080228384473
+614000 ekin = 2.2565312346277 | erot = 2.80120244846632 | epot = -22.0537056408227 | etot = -16.9959719577287
+615000 ekin = 2.32616986635187 | erot = 2.36230569252627 | epot = -22.0033539029756 | etot = -17.3148783440974
+616000 ekin = 2.97524764771825 | erot = 2.6220762161882 | epot = -22.0597579115787 | etot = -16.4624340476722
+617000 ekin = 3.55567955264756 | erot = 2.49254789273405 | epot = -22.1745622782859 | etot = -16.1263348329043
+618000 ekin = 3.57269332956949 | erot = 2.47796181164691 | epot = -22.2534046029412 | etot = -16.2027494617248
+619000 ekin = 3.05773069491397 | erot = 2.32183119915686 | epot = -22.3228012415381 | etot = -16.9432393474672
+620000 ekin = 3.86381285773686 | erot = 1.88552758078665 | epot = -22.2903826065999 | etot = -16.5410421680764
+621000 ekin = 2.82207543037133 | erot = 1.72967010841487 | epot = -22.2345185884858 | etot = -17.6827730496996
+622000 ekin = 2.58848141148969 | erot = 3.03160872610433 | epot = -22.178277971133 | etot = -16.558187833539
+623000 ekin = 2.28726191466577 | erot = 2.55787573753584 | epot = -22.0424826026596 | etot = -17.197344950458
+624000 ekin = 2.44464747373672 | erot = 3.40938574053486 | epot = -22.1574878371573 | etot = -16.3034546228857
+625000 ekin = 2.94426856987708 | erot = 2.04122293803043 | epot = -22.188540407336 | etot = -17.2030488994285
+626000 ekin = 2.19326941416386 | erot = 2.63861580108877 | epot = -22.2361524541037 | etot = -17.404267238851
+627000 ekin = 2.32301148456835 | erot = 2.13912695539669 | epot = -22.3517457885911 | etot = -17.889607348626
+628000 ekin = 2.3436823847645 | erot = 2.76757492030586 | epot = -22.4658227164533 | etot = -17.3545654113829
+629000 ekin = 1.70176340864726 | erot = 2.22993463257926 | epot = -22.5980276059285 | etot = -18.666329564702
+630000 ekin = 2.00438525152254 | erot = 1.9186159517769 | epot = -22.6880419032015 | etot = -18.765040699902
+631000 ekin = 2.24094986098823 | erot = 2.11278923415218 | epot = -22.7203908130445 | etot = -18.3666517179041
+632000 ekin = 1.99406794271065 | erot = 2.95514055935848 | epot = -22.7813700341949 | etot = -17.8321615321258
+633000 ekin = 2.50228926040913 | erot = 2.95087118704612 | epot = -22.8557750135243 | etot = -17.4026145660691
+634000 ekin = 1.95232936980033 | erot = 2.50459145675636 | epot = -22.8545697481037 | etot = -18.397648921547
+635000 ekin = 2.6961898834621 | erot = 2.72970313738217 | epot = -22.8238012745757 | etot = -17.3979082537315
+636000 ekin = 2.47376191392543 | erot = 2.84406047985084 | epot = -22.7775284922984 | etot = -17.4597060985222
+637000 ekin = 2.91776239743711 | erot = 2.52943953616358 | epot = -22.7566089684347 | etot = -17.309407034834
+638000 ekin = 3.1125011100995 | erot = 3.17420862697257 | epot = -22.7274383358149 | etot = -16.4407285987428
+639000 ekin = 2.66297724022844 | erot = 1.91105987905998 | epot = -22.774257150919 | etot = -18.2002200316306
+640000 ekin = 2.40814160144978 | erot = 2.46973134675557 | epot = -22.8070131491381 | etot = -17.9291402009328
+641000 ekin = 1.96108669984758 | erot = 1.84635985918408 | epot = -22.8181430638745 | etot = -19.0106965048428
+642000 ekin = 2.32142054700006 | erot = 2.20075534720682 | epot = -22.7903353183538 | etot = -18.2681594241469
+643000 ekin = 2.21692248310665 | erot = 2.10335634272443 | epot = -22.6923706847504 | etot = -18.3720918589194
+644000 ekin = 2.50952807701156 | erot = 3.34902458900479 | epot = -22.5717791687292 | etot = -16.7132265027128
+645000 ekin = 1.94559845277959 | erot = 2.55591091226444 | epot = -22.5399403587402 | etot = -18.0384309936961
+646000 ekin = 2.40016600313851 | erot = 2.29574399480739 | epot = -22.5984588021702 | etot = -17.9025488042243
+647000 ekin = 1.95019619060449 | erot = 2.30803841460414 | epot = -22.5889976028201 | etot = -18.3307629976115
+648000 ekin = 1.76204952720165 | erot = 1.86470240981947 | epot = -22.5384263525641 | etot = -18.9116744155429
+649000 ekin = 1.63729402740461 | erot = 1.59199815162114 | epot = -22.5317608465785 | etot = -19.3024686675528
+650000 ekin = 1.94512401529551 | erot = 2.03507525549448 | epot = -22.6087478122982 | etot = -18.6285485415082
+651000 ekin = 1.9462228303073 | erot = 2.18718567007199 | epot = -22.6633177394453 | etot = -18.529909239066
+652000 ekin = 2.69972938964267 | erot = 1.93392807782213 | epot = -22.6929256938762 | etot = -18.0592682264114
+653000 ekin = 2.21168299855254 | erot = 2.09159219524968 | epot = -22.7399752416954 | etot = -18.4367000478932
+654000 ekin = 2.0080689360848 | erot = 2.02847802917546 | epot = -22.7367310132498 | etot = -18.7001840479895
+655000 ekin = 2.01646820685408 | erot = 2.1251764560695 | epot = -22.7047154268965 | etot = -18.563070763973
+656000 ekin = 2.46598794050094 | erot = 2.81798171292441 | epot = -22.6431069445574 | etot = -17.359137291132
+657000 ekin = 2.96062468442597 | erot = 3.03608303488132 | epot = -22.5190674190161 | etot = -16.5223596997088
+658000 ekin = 3.23710801763439 | erot = 2.16711922359953 | epot = -22.3408740861506 | etot = -16.9366468449167
+659000 ekin = 2.52138564826716 | erot = 3.56762001215687 | epot = -22.1645091928986 | etot = -16.0755035324746
+660000 ekin = 2.08600587002599 | erot = 2.63395200613317 | epot = -22.0504092561474 | etot = -17.3304513799882
+661000 ekin = 2.16799967770767 | erot = 2.26908609048044 | epot = -21.977128692532 | etot = -17.5400429243439
+662000 ekin = 2.06941804486314 | erot = 2.3748589551122 | epot = -21.8120613900184 | etot = -17.3677843900431
+663000 ekin = 2.09390889109106 | erot = 2.06591296246712 | epot = -21.5696403542568 | etot = -17.4098185006986
+664000 ekin = 1.92615021175434 | erot = 2.18264466217111 | epot = -21.536379225689 | etot = -17.4275843517636
+665000 ekin = 2.28148475816236 | erot = 2.80798615339528 | epot = -21.6159051583616 | etot = -16.526434246804
+666000 ekin = 1.71501354689833 | erot = 2.50623109840159 | epot = -21.6769260751917 | etot = -17.4556814298917
+667000 ekin = 2.09990319245617 | erot = 2.7277344162151 | epot = -21.7302790947615 | etot = -16.9026414860903
+668000 ekin = 1.71377838579664 | erot = 2.90303247820322 | epot = -21.6468106932679 | etot = -17.029999829268
+669000 ekin = 2.1214797995027 | erot = 2.51968898868649 | epot = -21.4970964980521 | etot = -16.8559277098629
+670000 ekin = 2.17961423415075 | erot = 2.62765212458951 | epot = -21.3993577391024 | etot = -16.5920913803621
+671000 ekin = 2.86640634071747 | erot = 1.61494664149616 | epot = -21.3293116533409 | etot = -16.8479586711272
+672000 ekin = 2.82582444810584 | erot = 1.79946360371536 | epot = -21.2182815936352 | etot = -16.592993541814
+673000 ekin = 2.3951050352641 | erot = 1.97401673361248 | epot = -21.1039584466049 | etot = -16.7348366777283
+674000 ekin = 2.04543113614249 | erot = 2.41345267884827 | epot = -20.9263260765281 | etot = -16.4674422615373
+675000 ekin = 1.65039118582521 | erot = 2.73599697171979 | epot = -20.7501614801716 | etot = -16.3637733226266
+676000 ekin = 2.29783505520801 | erot = 2.77672273453794 | epot = -20.7413530417973 | etot = -15.6667952520514
+677000 ekin = 3.09384602701965 | erot = 1.93964639869195 | epot = -20.7400919011446 | etot = -15.706599475433
+678000 ekin = 2.22832640483836 | erot = 2.19789233196001 | epot = -20.7712828408291 | etot = -16.3450641040307
+679000 ekin = 1.81739392009903 | erot = 2.19815007738759 | epot = -20.785183913377 | etot = -16.7696399158904
+680000 ekin = 2.25421861459275 | erot = 2.19429912679474 | epot = -20.7389296436296 | etot = -16.2904119022421
+681000 ekin = 2.30790629572443 | erot = 2.3393643421635 | epot = -20.6886927701808 | etot = -16.0414221322929
+682000 ekin = 2.88607062275316 | erot = 2.38876846249134 | epot = -20.6700361562223 | etot = -15.3951970709778
+683000 ekin = 2.75745840505272 | erot = 1.82372808699751 | epot = -20.7847186806244 | etot = -16.2035321885742
+684000 ekin = 2.58933172253355 | erot = 3.10615891450456 | epot = -20.945580749294 | etot = -15.2500901122559
+685000 ekin = 2.12339101060923 | erot = 1.89141947011032 | epot = -21.0794734654214 | etot = -17.0646629847019
+686000 ekin = 1.97423787782622 | erot = 2.21475414340549 | epot = -21.1175846748102 | etot = -16.9285926535785
+687000 ekin = 1.77748245804111 | erot = 3.50003973428634 | epot = -21.1463890116458 | etot = -15.8688668193184
+688000 ekin = 2.01485113637616 | erot = 2.53244854827363 | epot = -21.1508443622908 | etot = -16.603544677641
+689000 ekin = 3.05852774778025 | erot = 2.76193541930227 | epot = -21.3622057734269 | etot = -15.5417426063444
+690000 ekin = 3.50572055006133 | erot = 2.67016981089391 | epot = -21.5118507803717 | etot = -15.3359604194165
+691000 ekin = 2.94729539442263 | erot = 2.28240013307042 | epot = -21.7074322443654 | etot = -16.4777367168723
+692000 ekin = 3.06131677622112 | erot = 3.54752229458984 | epot = -21.8136044137116 | etot = -15.2047653429007
+693000 ekin = 2.57199784795118 | erot = 2.33775425382784 | epot = -21.8712793441189 | etot = -16.9615272423398
+694000 ekin = 3.41696704103119 | erot = 2.70431345731481 | epot = -21.9454496616954 | etot = -15.8241691633494
+695000 ekin = 2.50932640292314 | erot = 1.73662393655004 | epot = -21.9800906452546 | etot = -17.7341403057815
+696000 ekin = 1.92759764251232 | erot = 2.36738785421163 | epot = -21.9513468553595 | etot = -17.6563613586356
+697000 ekin = 1.68431441563996 | erot = 2.14051190273711 | epot = -22.0286647076247 | etot = -18.2038383892477
+698000 ekin = 2.06969936755608 | erot = 2.25712337738098 | epot = -22.0049999826977 | etot = -17.6781772377607
+699000 ekin = 2.24425996744806 | erot = 2.45109625620223 | epot = -22.0067939838851 | etot = -17.3114377602348
+700000 ekin = 2.27765580389129 | erot = 2.94182125758943 | epot = -22.0168978350983 | etot = -16.7974207736175
+701000 ekin = 2.5283853894971 | erot = 1.6534049152125 | epot = -21.9299109144076 | etot = -17.748120609698
+702000 ekin = 2.27990351821774 | erot = 2.0824733789673 | epot = -21.9258672013439 | etot = -17.5634903041589
+703000 ekin = 2.40896766422609 | erot = 2.60909653775039 | epot = -21.9006977795587 | etot = -16.8826335775822
+704000 ekin = 3.09585351351106 | erot = 1.99294840055897 | epot = -21.9024886324869 | etot = -16.8136867184169
+705000 ekin = 2.76520866778085 | erot = 2.80435885421371 | epot = -21.8660142855226 | etot = -16.296446763528
+706000 ekin = 1.64648653171009 | erot = 2.50929956817859 | epot = -21.9312009882241 | etot = -17.7754148883355
+707000 ekin = 1.98248785183296 | erot = 2.72736870845923 | epot = -22.0657210553182 | etot = -17.355864495026
+708000 ekin = 2.21449075501562 | erot = 3.56761238829396 | epot = -22.0661569231918 | etot = -16.2840537798822
+709000 ekin = 2.4961463012241 | erot = 2.68792580017419 | epot = -22.0100149701875 | etot = -16.8259428687892
+710000 ekin = 2.02378631973122 | erot = 2.07777112468982 | epot = -21.8769067049197 | etot = -17.7753492604986
+711000 ekin = 1.73096194327618 | erot = 2.08077063779841 | epot = -21.9318429578055 | etot = -18.1201103767309
+712000 ekin = 2.2544794233234 | erot = 1.81460844612816 | epot = -22.0102195158374 | etot = -17.9411316463858
+713000 ekin = 1.9042931319503 | erot = 2.22544774469243 | epot = -22.0360741531267 | etot = -17.9063332764839
+714000 ekin = 2.57783601471358 | erot = 2.12537511489313 | epot = -22.1061051042221 | etot = -17.4028939746154
+715000 ekin = 2.50431640620837 | erot = 2.92584002374046 | epot = -22.1577324337671 | etot = -16.7275760038183
+716000 ekin = 2.53377075044153 | erot = 2.81196619406177 | epot = -22.1493095205537 | etot = -16.8035725760504
+717000 ekin = 2.5489844624234 | erot = 1.63868097770613 | epot = -22.1337053534073 | etot = -17.9460399132778
+718000 ekin = 2.65239804130726 | erot = 2.77845716326053 | epot = -22.1926371945038 | etot = -16.7617819899361
+719000 ekin = 2.63712604717909 | erot = 2.66363354904154 | epot = -22.2474033768416 | etot = -16.946643780621
+720000 ekin = 2.09669934000638 | erot = 2.35595152220335 | epot = -22.1994197684628 | etot = -17.7467689062531
+721000 ekin = 2.14138030643613 | erot = 2.5912239098251 | epot = -22.1779609200857 | etot = -17.4453567038245
+722000 ekin = 2.57537811507077 | erot = 3.22061370719216 | epot = -22.1851908743607 | etot = -16.3891990520978
+723000 ekin = 2.72045753420758 | erot = 2.34694794950032 | epot = -22.1302215302734 | etot = -17.0628160465655
+724000 ekin = 2.13029235165876 | erot = 3.63636405348218 | epot = -22.1477864845162 | etot = -16.3811300793752
+725000 ekin = 2.04239529522762 | erot = 3.02866769134944 | epot = -22.1004540455023 | etot = -17.0293910589252
+726000 ekin = 1.41475649591321 | erot = 1.92739176820726 | epot = -22.070806457415 | etot = -18.7286581932945
+727000 ekin = 2.75482130590672 | erot = 2.04198435889335 | epot = -21.9947701127488 | etot = -17.1979644479487
+728000 ekin = 2.16347756787493 | erot = 2.87374275323456 | epot = -21.9489846948607 | etot = -16.9117643737513
+729000 ekin = 2.22142097586816 | erot = 2.46740388667058 | epot = -21.934318202412 | etot = -17.2454933398733
+730000 ekin = 2.0500893834678 | erot = 2.10170763913373 | epot = -21.9273330362865 | etot = -17.7755360136849
+731000 ekin = 1.60930868173916 | erot = 1.41299584301952 | epot = -21.8236033550025 | etot = -18.8012988302439
+732000 ekin = 1.77376052137693 | erot = 2.74344865906581 | epot = -21.7236773995792 | etot = -17.2064682191365
+733000 ekin = 2.05477773162662 | erot = 1.93820638141361 | epot = -21.7760092850447 | etot = -17.7830251720044
+734000 ekin = 1.8439406693881 | erot = 2.36971925170459 | epot = -21.8823236300848 | etot = -17.6686637089921
+735000 ekin = 2.17282485027714 | erot = 2.46956066507897 | epot = -21.9926669635377 | etot = -17.3502814481816
+736000 ekin = 2.06312180908322 | erot = 2.44227783492118 | epot = -22.1423448652833 | etot = -17.6369452212789
+737000 ekin = 1.93746981757214 | erot = 2.41415970499107 | epot = -22.2145015661848 | etot = -17.8628720436216
+738000 ekin = 2.14297600301603 | erot = 2.83126460839276 | epot = -22.2198031183904 | etot = -17.2455625069816
+739000 ekin = 1.96738620495677 | erot = 2.63622379019594 | epot = -22.2186807120891 | etot = -17.6150707169364
+740000 ekin = 2.20771008173621 | erot = 2.01410699553651 | epot = -22.2336777654 | etot = -18.0118606881273
+741000 ekin = 1.91178062271501 | erot = 2.56136617054592 | epot = -22.3213660382917 | etot = -17.8482192450308
+742000 ekin = 2.31589787571879 | erot = 2.89329111634672 | epot = -22.3734662919492 | etot = -17.1642772998837
+743000 ekin = 2.09904335527348 | erot = 3.42573257998536 | epot = -22.4566654114509 | etot = -16.9318894761921
+744000 ekin = 2.15602065374442 | erot = 3.82416788293848 | epot = -22.4410264375982 | etot = -16.4608379009153
+745000 ekin = 3.66007396847584 | erot = 2.20608928272632 | epot = -22.4922862611275 | etot = -16.6261230099254
+746000 ekin = 2.79769288674078 | erot = 3.17666164393253 | epot = -22.5804715579088 | etot = -16.6061170272355
+747000 ekin = 2.41223992850902 | erot = 2.23181610262644 | epot = -22.49662055444 | etot = -17.8525645233045
+748000 ekin = 2.29938932842985 | erot = 1.87110045894719 | epot = -22.4944445237218 | etot = -18.3239547363448
+749000 ekin = 1.76233293878321 | erot = 1.89027358943562 | epot = -22.5347110710192 | etot = -18.8821045428004
+750000 ekin = 1.32974245483537 | erot = 1.84962819066455 | epot = -22.5904606031475 | etot = -19.4110899576475
+751000 ekin = 1.90010984048829 | erot = 2.3667352515757 | epot = -22.640626200148 | etot = -18.373781108084
+752000 ekin = 1.79197353750189 | erot = 1.95985517511732 | epot = -22.7375315054803 | etot = -18.9857027928611
+753000 ekin = 2.58256633452642 | erot = 2.04682444334274 | epot = -22.7141325685718 | etot = -18.0847417907026
+754000 ekin = 1.78847916255891 | erot = 1.82007994182262 | epot = -22.7070161346666 | etot = -19.0984570302851
+755000 ekin = 2.73816852713448 | erot = 2.83626306686308 | epot = -22.7130983132535 | etot = -17.138666719256
+756000 ekin = 1.96480581349994 | erot = 2.65882085042761 | epot = -22.6386064553424 | etot = -18.0149797914149
+757000 ekin = 2.04097184412319 | erot = 2.15120405233849 | epot = -22.5246313823625 | etot = -18.3324554859008
+758000 ekin = 1.90246493556727 | erot = 2.67218782235394 | epot = -22.4775866187468 | etot = -17.9029338608256
+759000 ekin = 2.23419877926453 | erot = 2.28239283802476 | epot = -22.3964357969649 | etot = -17.8798441796756
+760000 ekin = 2.50868530719201 | erot = 1.81748273918893 | epot = -22.3346371345857 | etot = -18.0084690882048
+761000 ekin = 1.87751816489126 | erot = 2.73528074615437 | epot = -22.436117338722 | etot = -17.8233184276764
+762000 ekin = 1.67060498867497 | erot = 1.05092447088667 | epot = -22.4634265849756 | etot = -19.7418971254139
+763000 ekin = 1.86925693532898 | erot = 3.41444976181457 | epot = -22.4620063018628 | etot = -17.1782996047193
+764000 ekin = 2.19230981730149 | erot = 2.50026848294276 | epot = -22.3917514541256 | etot = -17.6991731538814
+765000 ekin = 1.40352169150097 | erot = 3.44268295347151 | epot = -22.3190414839456 | etot = -17.4728368389731
+766000 ekin = 1.8462053891935 | erot = 2.42481000458109 | epot = -22.2856480464058 | etot = -18.0146326526312
+767000 ekin = 1.63635355404238 | erot = 2.17066681388063 | epot = -22.1859703527734 | etot = -18.3789499848504
+768000 ekin = 1.49121780505635 | erot = 2.63382538893396 | epot = -22.1590463608324 | etot = -18.0340031668421
+769000 ekin = 2.39576130811704 | erot = 1.83518525429736 | epot = -22.1640693960463 | etot = -17.9331228336319
+770000 ekin = 2.51443554954877 | erot = 2.26558566550545 | epot = -22.1709870026093 | etot = -17.3909657875551
+771000 ekin = 2.49938599754027 | erot = 2.27935194272544 | epot = -22.1630379535955 | etot = -17.3843000133298
+772000 ekin = 1.9739675418479 | erot = 1.99953368936757 | epot = -22.1718433229549 | etot = -18.1983420917394
+773000 ekin = 2.11543668260686 | erot = 1.51873972061566 | epot = -22.0953879823115 | etot = -18.461211579089
+774000 ekin = 2.39621334042421 | erot = 1.51055749219676 | epot = -22.0606376755125 | etot = -18.1538668428915
+775000 ekin = 1.79851829973461 | erot = 2.33746594605909 | epot = -22.1272801759032 | etot = -17.9912959301095
+776000 ekin = 1.85232544087573 | erot = 2.73703954974623 | epot = -22.1659279427903 | etot = -17.5765629521684
+777000 ekin = 1.73936793117855 | erot = 2.64911403291007 | epot = -22.0632687652012 | etot = -17.6747868011126
+778000 ekin = 1.32718216741413 | erot = 1.92512426224276 | epot = -22.0414988890166 | etot = -18.7891924593597
+779000 ekin = 1.69633960791061 | erot = 2.37768400449788 | epot = -22.1013931450105 | etot = -18.027369532602
+780000 ekin = 2.09993585144588 | erot = 2.50706961925918 | epot = -22.1747249889019 | etot = -17.5677195181969
+781000 ekin = 2.62413908237178 | erot = 2.5877347665392 | epot = -22.2678635808045 | etot = -17.0559897318935
+782000 ekin = 2.66349336800168 | erot = 2.61919455662314 | epot = -22.253918814667 | etot = -16.9712308900422
+783000 ekin = 2.49239477414797 | erot = 2.80260608627277 | epot = -22.2640128649922 | etot = -16.9690120045714
+784000 ekin = 2.93547388685378 | erot = 3.06267155039704 | epot = -22.3235662690268 | etot = -16.325420831776
+785000 ekin = 2.9098693240194 | erot = 2.26745457335905 | epot = -22.328219243131 | etot = -17.1508953457526
+786000 ekin = 2.1880953682263 | erot = 3.20540382116433 | epot = -22.3262038885639 | etot = -16.9327046991733
+787000 ekin = 2.0562748501404 | erot = 2.64055034496632 | epot = -22.380282145138 | etot = -17.6834569500312
+788000 ekin = 1.6365197371609 | erot = 1.79537463321108 | epot = -22.4255190916905 | etot = -18.9936247213185
+789000 ekin = 1.87727576245647 | erot = 2.63579284815234 | epot = -22.4555882758399 | etot = -17.9425196652311
+790000 ekin = 2.27033869634829 | erot = 2.44245380444571 | epot = -22.4343559289791 | etot = -17.7215634281851
+791000 ekin = 2.16327475805825 | erot = 2.25009714866235 | epot = -22.4691411647706 | etot = -18.05576925805
+792000 ekin = 2.75079675114256 | erot = 2.68948601760593 | epot = -22.4544183190787 | etot = -17.0141355503302
+793000 ekin = 2.10737170756876 | erot = 2.34204112101091 | epot = -22.4962280568547 | etot = -18.046815228275
+794000 ekin = 2.38105207167134 | erot = 2.11835352087045 | epot = -22.4623365384287 | etot = -17.9629309458869
+795000 ekin = 2.5018606049075 | erot = 2.17020931541865 | epot = -22.4648101478592 | etot = -17.792740227533
+796000 ekin = 2.22637798474652 | erot = 2.82418747309168 | epot = -22.4835311701574 | etot = -17.4329657123192
+797000 ekin = 2.26224217537217 | erot = 2.51397875324579 | epot = -22.495667480081 | etot = -17.7194465514631
+798000 ekin = 2.17819508923741 | erot = 1.56287530258106 | epot = -22.4252334663456 | etot = -18.6841630745271
+799000 ekin = 2.64761218538682 | erot = 2.28366930110185 | epot = -22.3216272829996 | etot = -17.390345796511
+800000 ekin = 2.49240544617159 | erot = 1.75628850224919 | epot = -22.2031568694945 | etot = -17.9544629210737
+801000 ekin = 2.61987777758174 | erot = 2.40972981309889 | epot = -22.1253382115708 | etot = -17.0957306208902
+802000 ekin = 2.63288059795647 | erot = 2.43260185689561 | epot = -21.9986058305404 | etot = -16.9331233756883
+803000 ekin = 2.33350790768918 | erot = 2.37285659180277 | epot = -21.8813993981685 | etot = -17.1750348986766
+804000 ekin = 2.30448664059631 | erot = 2.40995903543518 | epot = -21.8591681691451 | etot = -17.1447224931136
+805000 ekin = 1.30286768219322 | erot = 2.58961329595225 | epot = -21.8035086908472 | etot = -17.9110277127018
+806000 ekin = 2.13193690728245 | erot = 1.7658014720436 | epot = -21.7413589960081 | etot = -17.843620616682
+807000 ekin = 2.46933390874791 | erot = 1.8082024642467 | epot = -21.7552565764178 | etot = -17.4777202034232
+808000 ekin = 2.03990808568008 | erot = 1.9858287482398 | epot = -21.7903342016157 | etot = -17.7645973676958
+809000 ekin = 3.23067765959162 | erot = 1.97110955080902 | epot = -21.8174524924679 | etot = -16.6156652820672
+810000 ekin = 2.92051167085754 | erot = 2.37686322542264 | epot = -21.7526947920235 | etot = -16.4553198957433
+811000 ekin = 2.97580451360851 | erot = 3.66318632827931 | epot = -21.7406371717737 | etot = -15.1016463298858
+812000 ekin = 2.58099010208847 | erot = 2.84694839259334 | epot = -21.6857497844393 | etot = -16.2578112897575
+813000 ekin = 1.98570159847112 | erot = 3.2788122434054 | epot = -21.6692287732904 | etot = -16.4047149314139
+814000 ekin = 2.2824600214648 | erot = 2.16339772026644 | epot = -21.6715560648361 | etot = -17.2256983231049
+815000 ekin = 2.02561369270749 | erot = 2.32528403385165 | epot = -21.7108483335277 | etot = -17.3599506069686
+816000 ekin = 2.73495490238502 | erot = 1.67378685633323 | epot = -21.7898342420097 | etot = -17.3810924832914
+817000 ekin = 2.16093576763644 | erot = 2.76243334418861 | epot = -21.8744132260514 | etot = -16.9510441142263
+818000 ekin = 1.81376197160095 | erot = 2.32177980416818 | epot = -21.9698155081897 | etot = -17.8342737324206
+819000 ekin = 1.64696026469545 | erot = 2.29796063017524 | epot = -22.0190164949659 | etot = -18.0740956000952
+820000 ekin = 2.73097208013345 | erot = 2.06013183627942 | epot = -22.1022989086314 | etot = -17.3111949922185
+821000 ekin = 2.68079130834947 | erot = 2.77681097335986 | epot = -22.2013713878905 | etot = -16.7437691061812
+822000 ekin = 2.55515001958164 | erot = 2.5840317540251 | epot = -22.1494581814699 | etot = -17.0102764078632
+823000 ekin = 2.3947981065395 | erot = 2.53928515869613 | epot = -22.081336320729 | etot = -17.1472530554934
+824000 ekin = 3.54375875603081 | erot = 3.21758141158584 | epot = -22.0792252130676 | etot = -15.3178850454509
+825000 ekin = 2.73450885231193 | erot = 2.42898468888245 | epot = -22.0373414043144 | etot = -16.87384786312
+826000 ekin = 1.7840314462568 | erot = 2.18361395437436 | epot = -21.9838701749067 | etot = -18.0162247742755
+827000 ekin = 2.15707150448089 | erot = 1.82976392376406 | epot = -21.9410448076982 | etot = -17.9542093794533
+828000 ekin = 2.48078895036754 | erot = 1.82373691605178 | epot = -21.839464774427 | etot = -17.5349389080077
+829000 ekin = 2.72911838082724 | erot = 2.0032646827858 | epot = -21.7540004006052 | etot = -17.0216173369922
+830000 ekin = 2.77631093292411 | erot = 2.16624561955805 | epot = -21.5609887916461 | etot = -16.6184322391639
+831000 ekin = 2.13867798785572 | erot = 1.57715042613813 | epot = -21.47275930766 | etot = -17.7569308936662
+832000 ekin = 2.59909211660929 | erot = 2.81068153840254 | epot = -21.3694786484428 | etot = -15.959704993431
+833000 ekin = 1.85723893237021 | erot = 2.31755729634645 | epot = -21.3043678380494 | etot = -17.1295716093327
+834000 ekin = 2.47329155894168 | erot = 2.17570953664553 | epot = -21.2395584368054 | etot = -16.5905573412182
+835000 ekin = 3.09090378216102 | erot = 2.75962865551323 | epot = -21.1781560700169 | etot = -15.3276236323426
+836000 ekin = 2.48674870873051 | erot = 2.3789089966916 | epot = -21.1180526149454 | etot = -16.2523949095233
+837000 ekin = 2.07390534091574 | erot = 3.03290468066138 | epot = -21.0898346460078 | etot = -15.9830246244307
+838000 ekin = 2.21890219157633 | erot = 2.33745128978811 | epot = -21.1822855455659 | etot = -16.6259320642015
+839000 ekin = 2.62060976563713 | erot = 2.38585863046552 | epot = -21.2809065720863 | etot = -16.2744381759837
+840000 ekin = 2.52262689811625 | erot = 2.96525742985052 | epot = -21.340026552801 | etot = -15.8521422248343
+841000 ekin = 2.81120489742367 | erot = 2.60396614830672 | epot = -21.4227136124347 | etot = -16.0075425667043
+842000 ekin = 1.98921241112416 | erot = 1.82554587748123 | epot = -21.4305157146292 | etot = -17.6157574260238
+843000 ekin = 2.34587404515929 | erot = 2.14089924708526 | epot = -21.372653887208 | etot = -16.8858805949635
+844000 ekin = 2.19111029299713 | erot = 1.61323501086602 | epot = -21.2933719829145 | etot = -17.4890266790513
+845000 ekin = 2.30371384261266 | erot = 2.61820152036068 | epot = -21.1966373828434 | etot = -16.27472201987
+846000 ekin = 2.21539482516647 | erot = 2.99526674993632 | epot = -21.1168795826296 | etot = -15.9062180075268
+847000 ekin = 1.95523385983001 | erot = 2.18984449450422 | epot = -20.9766080128093 | etot = -16.8315296584751
+848000 ekin = 2.02886630256597 | erot = 1.4323091093812 | epot = -20.9721453599725 | etot = -17.5109699480253
+849000 ekin = 1.94036027127937 | erot = 3.01551956517066 | epot = -21.057296191085 | etot = -16.1014163546349
+850000 ekin = 2.7816165995701 | erot = 2.52117542843303 | epot = -21.1982482218979 | etot = -15.8954561938948
+851000 ekin = 2.37249913363246 | erot = 3.29871887449352 | epot = -21.1650745471516 | etot = -15.4938565390256
+852000 ekin = 2.27429260902492 | erot = 3.64648769608065 | epot = -20.985632411987 | etot = -15.0648521068814
+853000 ekin = 2.65810096150669 | erot = 2.41674787825247 | epot = -20.8281182693237 | etot = -15.7532694295645
+854000 ekin = 2.5504810780174 | erot = 2.26327760292054 | epot = -20.7136494057367 | etot = -15.8998907247987
+855000 ekin = 2.03333612582139 | erot = 2.89636185679461 | epot = -20.7011924112921 | etot = -15.7714944286761
+856000 ekin = 2.05823841623053 | erot = 2.90610418966649 | epot = -20.6594494842415 | etot = -15.6951068783444
+857000 ekin = 2.67889578836458 | erot = 2.24685809890735 | epot = -20.6552932231795 | etot = -15.7295393359075
+858000 ekin = 2.72411703200006 | erot = 2.41326587282181 | epot = -20.6299387767681 | etot = -15.4925558719463
+859000 ekin = 1.87125142959723 | erot = 2.79389525070888 | epot = -20.7088029506011 | etot = -16.043656270295
+860000 ekin = 2.14209772896332 | erot = 2.16372673149714 | epot = -20.7962042711422 | etot = -16.4903798106817
+861000 ekin = 2.57693736896724 | erot = 2.99957408909765 | epot = -20.8252085399839 | etot = -15.248697081919
+862000 ekin = 2.53576118786593 | erot = 2.36136883108352 | epot = -20.862609600015 | etot = -15.9654795810655
+863000 ekin = 2.88624178683627 | erot = 2.04148788644275 | epot = -21.0438465425759 | etot = -16.1161168692969
+864000 ekin = 2.5793328539957 | erot = 2.73232916210939 | epot = -21.1877400425289 | etot = -15.8760780264238
+865000 ekin = 2.29887385774315 | erot = 2.68430234472791 | epot = -21.2534438942278 | etot = -16.2702676917568
+866000 ekin = 2.51864876072217 | erot = 3.2392302104677 | epot = -21.3113227797228 | etot = -15.5534438085329
+867000 ekin = 2.42110256129631 | erot = 3.01072616164633 | epot = -21.4005538941483 | etot = -15.9687251712057
+868000 ekin = 2.39489221304699 | erot = 2.42069418854515 | epot = -21.4294418513358 | etot = -16.6138554497437
+869000 ekin = 3.10886170771131 | erot = 2.77968262881702 | epot = -21.3889546508835 | etot = -15.5004103143552
+870000 ekin = 2.65835188227213 | erot = 2.68859904452952 | epot = -21.3293846132565 | etot = -15.9824336864549
+871000 ekin = 2.75963360150329 | erot = 1.84053963201815 | epot = -21.2380750619958 | etot = -16.6379018284743
+872000 ekin = 2.07620945029126 | erot = 1.69306653215201 | epot = -21.1660349411243 | etot = -17.396758958681
+873000 ekin = 1.40670860719905 | erot = 2.2491582175542 | epot = -21.1954055539405 | etot = -17.5395387291872
+874000 ekin = 1.36329892604647 | erot = 2.3537742128612 | epot = -21.2889325033461 | etot = -17.5718593644384
+875000 ekin = 1.64226312187479 | erot = 2.185312441697 | epot = -21.2404499995437 | etot = -17.4128744359719
+876000 ekin = 2.05196712418165 | erot = 2.32798902042396 | epot = -21.231657885496 | etot = -16.8517017408904
+877000 ekin = 2.29103829733718 | erot = 1.97829282713969 | epot = -21.2818216199647 | etot = -17.0124904954878
+878000 ekin = 2.21506957849136 | erot = 2.17286539998992 | epot = -21.2128827764544 | etot = -16.8249477979732
+879000 ekin = 2.61168500463637 | erot = 2.44867928129879 | epot = -21.1037042458631 | etot = -16.0433399599279
+880000 ekin = 2.26132988339362 | erot = 2.8801558424935 | epot = -21.0793790368405 | etot = -15.9378933109534
+881000 ekin = 2.93711716673343 | erot = 2.60589188940392 | epot = -21.0686661189601 | etot = -15.5256570628227
+882000 ekin = 3.02903009620458 | erot = 2.24984603258107 | epot = -21.0754531458418 | etot = -15.7965770170562
+883000 ekin = 2.0783056104551 | erot = 2.0760406097498 | epot = -21.0208897600393 | etot = -16.8665435398344
+884000 ekin = 2.42899309436464 | erot = 2.09552005822318 | epot = -20.958429244589 | etot = -16.4339160920011
+885000 ekin = 3.48700591798595 | erot = 2.35134057639115 | epot = -20.865181709759 | etot = -15.0268352153819
+886000 ekin = 2.51755026747336 | erot = 2.12194197139755 | epot = -20.7946711449436 | etot = -16.1551789060727
+887000 ekin = 1.95810181755466 | erot = 2.22725876766461 | epot = -20.8323255702533 | etot = -16.646964985034
+888000 ekin = 2.35426067524532 | erot = 3.08715450622882 | epot = -20.8181148404103 | etot = -15.3766996589362
+889000 ekin = 2.49019428083856 | erot = 1.83537799546205 | epot = -20.7209581331296 | etot = -16.395385856829
+890000 ekin = 1.56642229725145 | erot = 2.98343588968279 | epot = -20.7691875628829 | etot = -16.2193293759487
+891000 ekin = 1.99232202418251 | erot = 2.45478762541982 | epot = -20.8902362833242 | etot = -16.4431266337218
+892000 ekin = 1.69181189252031 | erot = 2.3378572751646 | epot = -20.9433824969089 | etot = -16.913713329224
+893000 ekin = 1.44189854808983 | erot = 1.97163778019214 | epot = -20.9033048197202 | etot = -17.4897684914383
+894000 ekin = 2.03737897710502 | erot = 2.73993899827525 | epot = -20.9459833683855 | etot = -16.1686653930052
+895000 ekin = 1.7364493258592 | erot = 2.02916108670879 | epot = -21.0271674786347 | etot = -17.2615570660667
+896000 ekin = 1.35141177033573 | erot = 2.7110370523724 | epot = -21.0853449214075 | etot = -17.0228960986994
+897000 ekin = 2.02862140523953 | erot = 2.43828958953912 | epot = -21.0964834414632 | etot = -16.6295724466846
+898000 ekin = 2.50792719419542 | erot = 3.65991185208578 | epot = -21.1357684818513 | etot = -14.9679294355701
+899000 ekin = 2.17493901195752 | erot = 2.39179769013353 | epot = -21.1649293552002 | etot = -16.5981926531092
+900000 ekin = 2.51933357197373 | erot = 2.34747460757647 | epot = -21.1765374135246 | etot = -16.3097292339744
+901000 ekin = 2.08729184575083 | erot = 2.31399756194167 | epot = -21.2127431033834 | etot = -16.8114536956909
+902000 ekin = 2.56582956619464 | erot = 2.37051284920591 | epot = -21.1623494191918 | etot = -16.2260070037913
+903000 ekin = 3.09511943086254 | erot = 2.35844547952287 | epot = -21.1093394447589 | etot = -15.6557745343734
+904000 ekin = 3.45899399228749 | erot = 2.75721166842862 | epot = -21.0636338230779 | etot = -14.8474281623618
+905000 ekin = 3.18590015477019 | erot = 2.01933450962505 | epot = -20.9751383569164 | etot = -15.7699036925211
+906000 ekin = 2.74834658408746 | erot = 2.36686000581768 | epot = -20.9421911730393 | etot = -15.8269845831341
+907000 ekin = 2.67635908573604 | erot = 2.20346023742474 | epot = -20.9854846617402 | etot = -16.1056653385794
+908000 ekin = 2.30285288714005 | erot = 3.52381732710354 | epot = -20.9889815872496 | etot = -15.162311373006
+909000 ekin = 2.62328108030907 | erot = 1.45874272069826 | epot = -21.0120662713385 | etot = -16.9300424703311
+910000 ekin = 2.23018605242211 | erot = 3.14350145656426 | epot = -21.1279580730716 | etot = -15.7542705640852
+911000 ekin = 1.88082762623854 | erot = 2.98177691668358 | epot = -21.1825021145276 | etot = -16.3198975716055
+912000 ekin = 2.58086617112005 | erot = 2.82776033407466 | epot = -21.3213513486301 | etot = -15.9127248434354
+913000 ekin = 2.52409091054913 | erot = 2.45650113751936 | epot = -21.4069666604143 | etot = -16.4263746123458
+914000 ekin = 1.93077866878605 | erot = 2.40292517606587 | epot = -21.4719129192905 | etot = -17.1382090744385
+915000 ekin = 2.80940552900773 | erot = 2.3334977997875 | epot = -21.5507696263312 | etot = -16.407866297536
+916000 ekin = 2.91600374041458 | erot = 2.74499965210426 | epot = -21.50776429003 | etot = -15.8467608975112
+917000 ekin = 2.86188129241977 | erot = 3.27161360672132 | epot = -21.4767653464297 | etot = -15.3432704472886
+918000 ekin = 2.85676405598938 | erot = 2.30273506120003 | epot = -21.5625556928298 | etot = -16.4030565756404
+919000 ekin = 2.59643013056644 | erot = 2.24601400768188 | epot = -21.7096620141385 | etot = -16.8672178758901
+920000 ekin = 3.08871813118825 | erot = 2.73756747861284 | epot = -21.8555084755581 | etot = -16.029222865757
+921000 ekin = 2.93381103050428 | erot = 1.99167307338423 | epot = -21.9026907890168 | etot = -16.9772066851283
+922000 ekin = 1.72030208071341 | erot = 2.19015836330226 | epot = -22.003218481461 | etot = -18.0927580374454
+923000 ekin = 2.06868664367905 | erot = 2.4148428201282 | epot = -22.1043887380011 | etot = -17.6208592741939
+924000 ekin = 1.98565397872727 | erot = 1.80597528266698 | epot = -22.0671406740993 | etot = -18.2755114127051
+925000 ekin = 2.19760844104935 | erot = 1.62325554321967 | epot = -22.075202547563 | etot = -18.254338563294
+926000 ekin = 2.24590044595891 | erot = 2.33960802755446 | epot = -22.0638309838187 | etot = -17.4783225103054
+927000 ekin = 1.74874815520284 | erot = 2.30559935287968 | epot = -21.9549889355932 | etot = -17.9006414275107
+928000 ekin = 2.37940585436478 | erot = 2.43210003778802 | epot = -21.9730383790675 | etot = -17.1615324869147
+929000 ekin = 2.14789955679629 | erot = 2.14717937020945 | epot = -21.9484139324277 | etot = -17.6533350054219
+930000 ekin = 1.94660600586844 | erot = 1.64930420601294 | epot = -21.9042587208928 | etot = -18.3083485090114
+931000 ekin = 2.49921658404368 | erot = 2.2591023507564 | epot = -21.8130915125964 | etot = -17.0547725777963
+932000 ekin = 2.82239309394827 | erot = 2.31994161605693 | epot = -21.7567411383422 | etot = -16.614406428337
+933000 ekin = 3.19315060339441 | erot = 3.19491054677166 | epot = -21.7852477399988 | etot = -15.3971865898327
+934000 ekin = 3.36222308158896 | erot = 2.09481409287677 | epot = -21.847359161852 | etot = -16.3903219873862
+935000 ekin = 2.31918014142322 | erot = 2.85433424707622 | epot = -21.906113909211 | etot = -16.7325995207115
+936000 ekin = 2.48766489576112 | erot = 2.60923524759259 | epot = -21.9980035028509 | etot = -16.9011033594972
+937000 ekin = 2.11160126948982 | erot = 2.08060614435689 | epot = -22.0147358547335 | etot = -17.8225284408867
+938000 ekin = 2.33457269538596 | erot = 1.99277491230659 | epot = -21.9845733921218 | etot = -17.6572257844293
+939000 ekin = 2.59411075952893 | erot = 1.94327049634628 | epot = -22.0273766753235 | etot = -17.4899954194483
+940000 ekin = 2.68032819331539 | erot = 1.85294643743209 | epot = -21.9843720690875 | etot = -17.45109743834
+941000 ekin = 1.9946475852202 | erot = 1.87790629154454 | epot = -21.8952071681073 | etot = -18.0226532913426
+942000 ekin = 2.1321029174253 | erot = 1.49277310831775 | epot = -21.8714620146911 | etot = -18.2465859889481
+943000 ekin = 3.04125193404997 | erot = 3.09678851888315 | epot = -21.9513872070908 | etot = -15.8133467541577
+944000 ekin = 2.55673078660389 | erot = 2.92275108655791 | epot = -21.9515500243905 | etot = -16.4720681512287
+945000 ekin = 1.85498702730243 | erot = 1.96912433563436 | epot = -21.8412985034302 | etot = -18.0171871404934
+946000 ekin = 1.89117910835426 | erot = 2.81990602436628 | epot = -21.7805337073025 | etot = -17.0694485745819
+947000 ekin = 2.08456744588424 | erot = 2.47960880457227 | epot = -21.7648287828156 | etot = -17.2006525323591
+948000 ekin = 2.07788107156579 | erot = 2.33495125343138 | epot = -21.7571326282881 | etot = -17.3443003032909
+949000 ekin = 2.6882576480807 | erot = 2.64563532976085 | epot = -21.7477409398198 | etot = -16.4138479619783
+950000 ekin = 2.18233212049096 | erot = 2.39373829882828 | epot = -21.7450831216406 | etot = -17.1690127023214
+951000 ekin = 1.69675259627922 | erot = 2.14369616362075 | epot = -21.7938454170861 | etot = -17.9533966571861
+952000 ekin = 1.9233749829116 | erot = 2.07716128711449 | epot = -21.7819675318822 | etot = -17.7814312618561
+953000 ekin = 1.92945502101507 | erot = 2.0419837447163 | epot = -21.7503207333625 | etot = -17.7788819676311
+954000 ekin = 1.60923480777573 | erot = 1.6795239019815 | epot = -21.6914773281045 | etot = -18.4027186183473
+955000 ekin = 2.22726902656397 | erot = 1.90968097155062 | epot = -21.6168479890876 | etot = -17.4798979909731
+956000 ekin = 1.91074507814038 | erot = 2.02521677448797 | epot = -21.5324484662257 | etot = -17.5964866135973
+957000 ekin = 1.57945569392376 | erot = 2.34883375498629 | epot = -21.5247814531209 | etot = -17.5964920042108
+958000 ekin = 1.7334748501644 | erot = 2.21447286684229 | epot = -21.5584613735583 | etot = -17.6105136565516
+959000 ekin = 2.1217428267739 | erot = 2.00253304921271 | epot = -21.5782643433887 | etot = -17.4539884674021
+960000 ekin = 2.38087531212334 | erot = 2.7000673233128 | epot = -21.5976277990845 | etot = -16.5166851636483
+961000 ekin = 2.79586682352327 | erot = 3.13885360949775 | epot = -21.5200475426707 | etot = -15.5853271096496
+962000 ekin = 2.48430596269748 | erot = 3.61041021479083 | epot = -21.5259200624603 | etot = -15.431203884972
+963000 ekin = 2.03318815312775 | erot = 1.80037334201252 | epot = -21.4655385952763 | etot = -17.631977100136
+964000 ekin = 1.89117344288311 | erot = 1.84020547997885 | epot = -21.3248488245963 | etot = -17.5934699017344
+965000 ekin = 1.52895848573123 | erot = 2.30749450996226 | epot = -21.3145320041484 | etot = -17.4780790084549
+966000 ekin = 2.20206586048471 | erot = 2.80034781543694 | epot = -21.2745233787505 | etot = -16.2721097028289
+967000 ekin = 2.48841364783826 | erot = 2.6150408582056 | epot = -21.2063698717056 | etot = -16.1029153656618
+968000 ekin = 2.08742901802281 | erot = 2.67482416482085 | epot = -21.1120156774168 | etot = -16.3497624945732
+969000 ekin = 1.6881130199616 | erot = 2.69603710702507 | epot = -21.0585076216385 | etot = -16.6743574946519
+970000 ekin = 2.47892170715963 | erot = 3.02550815508039 | epot = -21.10751582078 | etot = -15.6030859585399
+971000 ekin = 2.94768899048295 | erot = 1.69804162000492 | epot = -21.1500922648875 | etot = -16.5043616543996
+972000 ekin = 2.64867816653423 | erot = 2.46741634791136 | epot = -21.1965497335841 | etot = -16.0804552191385
+973000 ekin = 2.82437362517027 | erot = 1.9252709405042 | epot = -21.2029520589716 | etot = -16.4533074932972
+974000 ekin = 2.31207898124633 | erot = 1.28136884408504 | epot = -21.1755778171284 | etot = -17.5821299917971
+975000 ekin = 1.95884057841822 | erot = 2.15714159184444 | epot = -21.0892900495356 | etot = -16.9733078792729
+976000 ekin = 2.703777958474 | erot = 1.78832940336403 | epot = -20.9986859487739 | etot = -16.5065785869359
+977000 ekin = 2.64517526708361 | erot = 1.93732463693727 | epot = -20.9907073152079 | etot = -16.408207411187
+978000 ekin = 2.16381921354365 | erot = 2.83877150808715 | epot = -21.0357566414917 | etot = -16.0331659198609
+979000 ekin = 2.74100950650495 | erot = 2.33756741780127 | epot = -21.0370906200129 | etot = -15.9585136957067
+980000 ekin = 2.36481192505635 | erot = 2.09350183896744 | epot = -21.0136439083465 | etot = -16.5553301443227
+981000 ekin = 2.00756204817999 | erot = 2.33057786628033 | epot = -21.0165936502567 | etot = -16.6784537357964
+982000 ekin = 1.36645476362975 | erot = 2.11699562590053 | epot = -21.0705958011919 | etot = -17.5871454116616
+983000 ekin = 1.71595033442038 | erot = 2.5477655006833 | epot = -21.1475362624228 | etot = -16.8838204273191
+984000 ekin = 2.28506824294966 | erot = 2.526947313224 | epot = -21.2406857398353 | etot = -16.4286701836617
+985000 ekin = 2.63370074201785 | erot = 1.70674415604096 | epot = -21.3297375835414 | etot = -16.9892926854826
+986000 ekin = 2.24359463744301 | erot = 1.55197044695296 | epot = -21.3540066821269 | etot = -17.5584415977309
+987000 ekin = 2.66719934257769 | erot = 2.60115530773589 | epot = -21.3747331412304 | etot = -16.1063784909168
+988000 ekin = 2.87272595713834 | erot = 2.77722483748334 | epot = -21.4262881005304 | etot = -15.7763373059088
+989000 ekin = 3.13038466310324 | erot = 3.34201843449457 | epot = -21.3852112979936 | etot = -14.9128082003958
+990000 ekin = 2.32667225860804 | erot = 2.57643010383954 | epot = -21.3426776363824 | etot = -16.4395752739348
+991000 ekin = 2.2412629293854 | erot = 1.61677915367798 | epot = -21.3622639300301 | etot = -17.5042218469668
+992000 ekin = 1.97222022002654 | erot = 2.35030665099251 | epot = -21.4514572629028 | etot = -17.1289303918837
+993000 ekin = 2.147108921749 | erot = 2.05475178974566 | epot = -21.4856889795579 | etot = -17.2838282680633
+994000 ekin = 2.42364479761691 | erot = 3.0894247141373 | epot = -21.4654208645574 | etot = -15.9523513528032
+995000 ekin = 2.4864794506291 | erot = 2.30508425018688 | epot = -21.5202202330215 | etot = -16.7286565322055
+996000 ekin = 2.65576343082076 | erot = 2.43914252422242 | epot = -21.4593551754672 | etot = -16.3644492204241
+997000 ekin = 2.724083588247 | erot = 1.84625151978024 | epot = -21.416727497903 | etot = -16.8463923898757
+998000 ekin = 1.97919657532959 | erot = 2.40861941553693 | epot = -21.3776497927063 | etot = -16.9898338018398
+999000 ekin = 3.29581116035642 | erot = 2.6849126945212 | epot = -21.3271095473938 | etot = -15.3463856925162
+1000000 ekin = 2.37908794778894 | erot = 2.62435022560484 | epot = -21.4021317529325 | etot = -16.3986935795387
+ 1000000 0.10573724 -1.3847646 0.047131324 -1.1889402 -0.00013733953
+Loop time of 104.843 on 4 procs for 1000000 steps with 16 atoms
+
+Performance: 8240.930 tau/day, 9538.114 timesteps/s
+56.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.003 | 36.273 | 74.908 | 586.6 | 34.60
+Bond | 0.15324 | 0.76102 | 1.3859 | 68.5 | 0.73
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 4.1602 | 5.5736 | 6.9396 | 45.4 | 5.32
+Output | 0.23736 | 0.24255 | 0.24901 | 0.9 | 0.23
+Modify | 0.32892 | 7.7115 | 16.74 | 268.4 | 7.36
+Other | | 54.28 | | | 51.77
+
+Nlocal: 4 ave 9 max 0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost: 10 ave 12 max 7 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs: 35.25 ave 75 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 141
+Ave neighs/atom = 8.8125
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:01:44
diff --git a/examples/USER/cgdna/util/generate_input.py b/examples/USER/cgdna/util/generate_input.py
new file mode 100644
index 0000000000000000000000000000000000000000..25cfedaae22f15e3b809e78066999c02a4c98f8f
--- /dev/null
+++ b/examples/USER/cgdna/util/generate_input.py
@@ -0,0 +1,388 @@
+# Setup tool for oxDNA input in LAMMPS format.
+
+import math,numpy as np,sys,os
+
+# system size
+lxmin = -115.0
+lxmax = +115.0
+lymin = -115.0
+lymax = +115.0
+lzmin = -115.0
+lzmax = +115.0
+
+# rise in z-direction
+r0 = 0.7
+
+# definition of single untwisted strand
+def single():
+
+ strand = inp[1].split(':')
+
+ com_start=strand[0].split(',')
+
+ posx=float(com_start[0])
+ posy=float(com_start[1])
+ posz=float(com_start[2])
+ risex=0
+ risey=0
+ risez=r0
+
+ strandstart=len(nucleotide)+1
+
+ for letter in strand[2]:
+ temp=[]
+
+ temp.append(nt2num[letter])
+ temp.append([posx,posy,posz])
+ vel=[0,0,0,0,0,0]
+ temp.append(vel)
+ temp.append(shape)
+
+ quat=[1,0,0,0]
+ temp.append(quat)
+
+ posx=posx+risex
+ posy=posy+risey
+ posz=posz+risez
+
+ if (len(nucleotide)+1 > strandstart):
+ topology.append([1,len(nucleotide),len(nucleotide)+1])
+
+ nucleotide.append(temp)
+
+ return
+
+# definition of single twisted strand
+def single_helix():
+
+ strand = inp[1].split(':')
+
+ com_start=strand[0].split(',')
+ twist=float(strand[1])
+
+ posx = float(com_start[0])
+ posy = float(com_start[1])
+ posz = float(com_start[2])
+ risex=0
+ risey=0
+ risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2)
+
+ dcomh=0.76
+ axisx=dcomh + posx
+ axisy=posy
+
+ strandstart=len(nucleotide)+1
+ quat=[1,0,0,0]
+
+ qrot0=math.cos(0.5*twist)
+ qrot1=0
+ qrot2=0
+ qrot3=math.sin(0.5*twist)
+
+ for letter in strand[2]:
+ temp=[]
+
+ temp.append(nt2num[letter])
+ temp.append([posx,posy,posz])
+ vel=[0,0,0,0,0,0]
+ temp.append(vel)
+ temp.append(shape)
+
+ temp.append(quat)
+
+ quat0 = quat[0]*qrot0 - quat[1]*qrot1 - quat[2]*qrot2 - quat[3]*qrot3
+ quat1 = quat[0]*qrot1 + quat[1]*qrot0 + quat[2]*qrot3 - quat[3]*qrot2
+ quat2 = quat[0]*qrot2 + quat[2]*qrot0 + quat[3]*qrot1 - quat[1]*qrot3
+ quat3 = quat[0]*qrot3 + quat[3]*qrot0 + quat[1]*qrot2 + quat[2]*qrot1
+
+ quat = [quat0,quat1,quat2,quat3]
+
+ posx=axisx - dcomh*(quat[0]**2+quat[1]**2-quat[2]**2-quat[3]**2)
+ posy=axisy - dcomh*(2*(quat[1]*quat[2]+quat[0]*quat[3]))
+ posz=posz+risez
+
+ if (len(nucleotide)+1 > strandstart):
+ topology.append([1,len(nucleotide),len(nucleotide)+1])
+
+ nucleotide.append(temp)
+
+ return
+
+# definition of twisted duplex
+def duplex():
+
+ strand = inp[1].split(':')
+
+ com_start=strand[0].split(',')
+ twist=float(strand[1])
+
+ compstrand=[]
+ comptopo=[]
+
+ posx1 = float(com_start[0])
+ posy1 = float(com_start[1])
+ posz1 = float(com_start[2])
+
+ risex=0
+ risey=0
+ risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2)
+
+ dcomh=0.76
+ axisx=dcomh + posx1
+ axisy=posy1
+
+ posx2 = axisx + dcomh
+ posy2 = posy1
+ posz2 = posz1
+
+ strandstart=len(nucleotide)+1
+
+ quat1=[1,0,0,0]
+ quat2=[0,0,-1,0]
+
+ qrot0=math.cos(0.5*twist)
+ qrot1=0
+ qrot2=0
+ qrot3=math.sin(0.5*twist)
+
+ for letter in strand[2]:
+ temp1=[]
+ temp2=[]
+
+ temp1.append(nt2num[letter])
+ temp2.append(compnt2num[letter])
+
+ temp1.append([posx1,posy1,posz1])
+ temp2.append([posx2,posy2,posz2])
+
+ vel=[0,0,0,0,0,0]
+ temp1.append(vel)
+ temp2.append(vel)
+
+ temp1.append(shape)
+ temp2.append(shape)
+
+ temp1.append(quat1)
+ temp2.append(quat2)
+
+ quat1_0 = quat1[0]*qrot0 - quat1[1]*qrot1 - quat1[2]*qrot2 - quat1[3]*qrot3
+ quat1_1 = quat1[0]*qrot1 + quat1[1]*qrot0 + quat1[2]*qrot3 - quat1[3]*qrot2
+ quat1_2 = quat1[0]*qrot2 + quat1[2]*qrot0 + quat1[3]*qrot1 - quat1[1]*qrot3
+ quat1_3 = quat1[0]*qrot3 + quat1[3]*qrot0 + quat1[1]*qrot2 + quat1[2]*qrot1
+
+ quat1 = [quat1_0,quat1_1,quat1_2,quat1_3]
+
+ posx1=axisx - dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2)
+ posy1=axisy - dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3]))
+ posz1=posz1+risez
+
+ quat2_0 = quat2[0]*qrot0 - quat2[1]*qrot1 - quat2[2]*qrot2 + quat2[3]*qrot3
+ quat2_1 = quat2[0]*qrot1 + quat2[1]*qrot0 - quat2[2]*qrot3 - quat2[3]*qrot2
+ quat2_2 = quat2[0]*qrot2 + quat2[2]*qrot0 + quat2[3]*qrot1 + quat2[1]*qrot3
+ quat2_3 =-quat2[0]*qrot3 + quat2[3]*qrot0 + quat2[1]*qrot2 + quat2[2]*qrot1
+
+ quat2 = [quat2_0,quat2_1,quat2_2,quat2_3]
+
+ posx2=axisx + dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2)
+ posy2=axisy + dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3]))
+ posz2=posz1
+
+ if (len(nucleotide)+1 > strandstart):
+ topology.append([1,len(nucleotide),len(nucleotide)+1])
+ comptopo.append([1,len(nucleotide)+len(strand[2]),len(nucleotide)+len(strand[2])+1])
+
+ nucleotide.append(temp1)
+ compstrand.append(temp2)
+
+ for ib in range(len(compstrand)):
+ nucleotide.append(compstrand[len(compstrand)-1-ib])
+
+ for ib in range(len(comptopo)):
+ topology.append(comptopo[ib])
+
+ return
+
+# definition of array of duplexes
+def duplex_array():
+
+ strand = inp[1].split(':')
+ number=strand[0].split(',')
+ posz1_0 = float(strand[1])
+ twist=float(strand[2])
+
+ nx = int(number[0])
+ ny = int(number[1])
+
+ dx = (lxmax-lxmin)/nx
+ dy = (lymax-lymin)/ny
+
+ risex=0
+ risey=0
+ risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2)
+ dcomh=0.76
+
+ for ix in range(nx):
+
+ axisx=lxmin + dx/2 + ix * dx
+
+ for iy in range(ny):
+
+ axisy=lymin + dy/2 + iy * dy
+
+ compstrand=[]
+ comptopo=[]
+
+ posx1 = axisx - dcomh
+ posy1 = axisy
+ posz1 = posz1_0
+
+ posx2 = axisx + dcomh
+ posy2 = posy1
+ posz2 = posz1
+
+ strandstart=len(nucleotide)+1
+ quat1=[1,0,0,0]
+ quat2=[0,0,-1,0]
+
+ qrot0=math.cos(0.5*twist)
+ qrot1=0
+ qrot2=0
+ qrot3=math.sin(0.5*twist)
+
+ for letter in strand[3]:
+ temp1=[]
+ temp2=[]
+
+ temp1.append(nt2num[letter])
+ temp2.append(compnt2num[letter])
+
+ temp1.append([posx1,posy1,posz1])
+ temp2.append([posx2,posy2,posz2])
+
+ vel=[0,0,0,0,0,0]
+ temp1.append(vel)
+ temp2.append(vel)
+
+ temp1.append(shape)
+ temp2.append(shape)
+
+ temp1.append(quat1)
+ temp2.append(quat2)
+
+ quat1_0 = quat1[0]*qrot0 - quat1[1]*qrot1 - quat1[2]*qrot2 - quat1[3]*qrot3
+ quat1_1 = quat1[0]*qrot1 + quat1[1]*qrot0 + quat1[2]*qrot3 - quat1[3]*qrot2
+ quat1_2 = quat1[0]*qrot2 + quat1[2]*qrot0 + quat1[3]*qrot1 - quat1[1]*qrot3
+ quat1_3 = quat1[0]*qrot3 + quat1[3]*qrot0 + quat1[1]*qrot2 + quat1[2]*qrot1
+
+ quat1 = [quat1_0,quat1_1,quat1_2,quat1_3]
+
+ posx1=axisx - dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2)
+ posy1=axisy - dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3]))
+ posz1=posz1+risez
+
+ quat2_0 = quat2[0]*qrot0 - quat2[1]*qrot1 - quat2[2]*qrot2 + quat2[3]*qrot3
+ quat2_1 = quat2[0]*qrot1 + quat2[1]*qrot0 - quat2[2]*qrot3 - quat2[3]*qrot2
+ quat2_2 = quat2[0]*qrot2 + quat2[2]*qrot0 + quat2[3]*qrot1 + quat2[1]*qrot3
+ quat2_3 =-quat2[0]*qrot3 + quat2[3]*qrot0 + quat2[1]*qrot2 + quat2[2]*qrot1
+
+ quat2 = [quat2_0,quat2_1,quat2_2,quat2_3]
+
+ posx2=axisx + dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2)
+ posy2=axisy + dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3]))
+ posz2=posz1
+
+ if (len(nucleotide)+1 > strandstart):
+ topology.append([1,len(nucleotide),len(nucleotide)+1])
+ comptopo.append([1,len(nucleotide)+len(strand[3]),len(nucleotide)+len(strand[3])+1])
+
+ nucleotide.append(temp1)
+ compstrand.append(temp2)
+
+ for ib in range(len(compstrand)):
+ nucleotide.append(compstrand[len(compstrand)-1-ib])
+
+ for ib in range(len(comptopo)):
+ topology.append(comptopo[ib])
+
+ return
+
+# main part
+nt2num = {'A':1, 'C':2, 'G':3, 'T':4}
+compnt2num = {'T':1, 'G':2, 'C':3, 'A':4}
+shape = [1.1739845031423408,1.1739845031423408,1.1739845031423408]
+
+nucleotide=[]
+topology=[]
+
+seqfile = open(sys.argv[1],'r')
+
+# process sequence file line by line
+for line in seqfile:
+
+ inp = line.split()
+ if inp[0] == 'single':
+ single()
+ if inp[0] == 'single_helix':
+ single_helix()
+ if inp[0] == 'duplex':
+ duplex()
+ if inp[0] == 'duplex_array':
+ duplex_array()
+
+# output atom data in LAMMPS format
+out = open(sys.argv[2],'w')
+
+out.write('# LAMMPS data file\n')
+out.write('%d atoms\n' % len(nucleotide))
+out.write('%d ellipsoids\n' % len(nucleotide))
+out.write('%d bonds\n' % len(topology))
+out.write('\n')
+out.write('4 atom types\n')
+out.write('1 bond types\n')
+out.write('\n')
+out.write('# System size\n')
+out.write('%f %f xlo xhi\n' % (lxmin,lxmax))
+out.write('%f %f ylo yhi\n' % (lymin,lymax))
+out.write('%f %f zlo zhi\n' % (lzmin,lzmax))
+out.write('\n')
+out.write('Masses\n')
+out.write('\n')
+out.write('1 3.1575\n')
+out.write('2 3.1575\n')
+out.write('3 3.1575\n')
+out.write('4 3.1575\n')
+
+out.write('\n')
+out.write('# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n')
+out.write('Atoms\n')
+out.write('\n')
+for ib in range(len(nucleotide)):
+ out.write("%d %d %22.16le %22.16le %22.16le 1 1 1\n" % (ib+1,nucleotide[ib][0],nucleotide[ib][1][0],nucleotide[ib][1][1],nucleotide[ib][1][2]))
+
+out.write('\n')
+out.write('# Atom-ID, translational, rotational velocity\n')
+out.write('Velocities\n')
+out.write('\n')
+for ib in range(len(nucleotide)):
+ out.write("%d %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le\n" % (ib+1,nucleotide[ib][2][0],nucleotide[ib][2][1],nucleotide[ib][2][2],nucleotide[ib][2][3],nucleotide[ib][2][4],nucleotide[ib][2][5]))
+
+out.write('\n')
+out.write('# Atom-ID, shape, quaternion\n')
+out.write('Ellipsoids\n')
+out.write('\n')
+for ib in range(len(nucleotide)):
+ out.write("%d %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le\n" % (ib+1,nucleotide[ib][3][0],nucleotide[ib][3][1],nucleotide[ib][3][2],nucleotide[ib][4][0],nucleotide[ib][4][1],nucleotide[ib][4][2],nucleotide[ib][4][3]))
+
+out.write('\n')
+out.write('# Bond topology\n')
+out.write('Bonds\n')
+out.write('\n')
+for ib in range(len(topology)):
+ out.write("%d %d %d %d\n" % (ib+1,topology[ib][0],topology[ib][1],topology[ib][2]))
+
+out.close()
+
+seqfile.close()
+sys.exit(0)
+
+
diff --git a/examples/USER/cgdna/util/input.ref b/examples/USER/cgdna/util/input.ref
new file mode 100644
index 0000000000000000000000000000000000000000..8dc4748751f7bcd3091dd035e1609663e776a408
--- /dev/null
+++ b/examples/USER/cgdna/util/input.ref
@@ -0,0 +1,77 @@
+variable number equal 8
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+processors 1 1 1
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+
+set atom * mass 3.1575
+
+group all type 1 4
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna_fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk
+pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dot
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+dump_modify out sort id
+dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 1000000
+
+#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/util/sequence.txt b/examples/USER/cgdna/util/sequence.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fff469c8be6ba2d8a04a0f6cc13d172c419b63e5
--- /dev/null
+++ b/examples/USER/cgdna/util/sequence.txt
@@ -0,0 +1,4 @@
+single 0,0,0:0.6:AAAAA
+single_helix 0,0,0:0.6:AAAAA
+duplex 0,0,0:0.6:AAAAA
+duplex_array 10,10:-112.0:0.6:AAAAA
diff --git a/src/.gitignore b/src/.gitignore
index ff139216bb016f626af63ab32f68cb241f1a67f9..1c7f468e6e4888178b0c4abf8f1311506dff77d2 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -154,6 +154,8 @@
/bond_morse.h
/bond_nonlinear.cpp
/bond_nonlinear.h
+/bond_oxdna_fene.cpp
+/bond_oxdna_fene.h
/bond_quartic.cpp
/bond_quartic.h
/bond_table.cpp
@@ -390,6 +392,10 @@
/fix_nve_asphere.h
/fix_nve_asphere_noforce.cpp
/fix_nve_asphere_noforce.h
+/fix_nve_dot.cpp
+/fix_nve_dot.h
+/fix_nve_dotc_langevin.cpp
+/fix_nve_dotc_langevin.h
/fix_nh_body.cpp
/fix_nh_body.h
/fix_nph_body.cpp
@@ -751,6 +757,9 @@
/pair_nm_cut_coul_cut.h
/pair_nm_cut_coul_long.cpp
/pair_nm_cut_coul_long.h
+/pair_oxdna_*.cpp
+/pair_oxdna_*.h
+/mf_oxdna.h
/pair_peri_eps.cpp
/pair_peri_eps.h
/pair_peri_lps.cpp
diff --git a/src/Depend.sh b/src/Depend.sh
index 44964d51820c89006e70fad993bc330b76d0c938..5a48a7c1631eeac683fb0a4380789638d32cf2b7 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -48,6 +48,7 @@ depend () {
if (test $1 = "ASPHERE") then
depend GPU
depend USER-OMP
+ depend USER-CGDNA
depend USER-INTEL
fi
@@ -96,6 +97,7 @@ if (test $1 = "MOLECULE") then
depend USER-MISC
depend USER-OMP
depend USER-FEP
+ depend USER-CGDNA
depend USER-INTEL
fi
diff --git a/src/Makefile b/src/Makefile
index 0eeab56700cbcfb323d75b0bb98fc905cc8be71f..d7e990461fec87e98a928e9322b07e8445683955 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -48,7 +48,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
mpiio mscg opt peri poems \
python qeq reax replica rigid shock snap srd voronoi
-PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
+PACKUSER = user-atc user-awpmd user-cg-cmm user-cgdna user-colvars \
user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
user-intel user-lb user-manifold user-mgpt user-misc user-molfile \
user-nc-dump user-omp user-phonon user-qmmm user-qtb \
diff --git a/src/USER-CGDNA/Install.sh b/src/USER-CGDNA/Install.sh
new file mode 100644
index 0000000000000000000000000000000000000000..0726158779e268a5a12b7222f971d3212abce3db
--- /dev/null
+++ b/src/USER-CGDNA/Install.sh
@@ -0,0 +1,47 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+action () {
+ if (test $mode = 0) then
+ rm -f ../$1
+ elif (! cmp -s $1 ../$1) then
+ if (test -z "$2" || test -e ../$2) then
+ cp $1 ..
+ if (test $mode = 2) then
+ echo " updating src/$1"
+ fi
+ fi
+ elif (test -n "$2") then
+ if (test ! -e ../$2) then
+ rm -f ../$1
+ fi
+ fi
+}
+
+# list of files with dependcies
+
+action bond_oxdna_fene.cpp bond_fene.h
+action bond_oxdna_fene.h bond_fene.h
+action fix_nve_dotc_langevin.cpp atom_vec_ellipsoid.h
+action fix_nve_dotc_langevin.h atom_vec_ellipsoid.h
+action fix_nve_dot.cpp atom_vec_ellipsoid.h
+action fix_nve_dot.h atom_vec_ellipsoid.h
+action mf_oxdna.h atom_vec_ellipsoid.h
+action pair_oxdna_coaxstk.cpp atom_vec_ellipsoid.h
+action pair_oxdna_coaxstk.h atom_vec_ellipsoid.h
+action pair_oxdna_excv.cpp atom_vec_ellipsoid.h
+action pair_oxdna_excv.h atom_vec_ellipsoid.h
+action pair_oxdna_hbond.cpp atom_vec_ellipsoid.h
+action pair_oxdna_hbond.h atom_vec_ellipsoid.h
+action pair_oxdna_stk.cpp atom_vec_ellipsoid.h
+action pair_oxdna_stk.h atom_vec_ellipsoid.h
+action pair_oxdna_xstk.cpp atom_vec_ellipsoid.h
+action pair_oxdna_xstk.h atom_vec_ellipsoid.h
diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README
new file mode 100644
index 0000000000000000000000000000000000000000..8415e12fc967f9a20ac5c4db9c43890471738e9a
--- /dev/null
+++ b/src/USER-CGDNA/README
@@ -0,0 +1,69 @@
+This package contains a LAMMPS implementation of coarse-grained
+models of DNA, which can be used to model sequence-specific
+DNA strands.
+
+See the doc pages and [1,2] for the individual bond and pair styles.
+The packages contains also a new Langevin-type rigid-body integrator,
+which has also its own doc page and is explained in [3].
+
+[1] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical,
+and thermodynamic properties of a coarse-grained DNA model",
+J. Chem. Phys. 134, 085101 (2011).
+
+[2] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA
+self-assembly, DPhil. University of Oxford (2011).
+
+[3] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and
+gradient thermostats for rigid body dynamics", J. Chem. Phys. 142,
+144114 (2015).
+
+Example input and data files can be found in
+/examples/USER/cgdna/examples/duplex1/ and /duplex2/.
+A simple python setup tool which creates single straight or helical DNA
+strands as well as DNA duplexes and arrays of duplexes can be found in
+/examples/USER/cgdna/util/.
+A technical report with more information on the model, the structure
+of the input and data file, the setup tool and the performance of the
+LAMMPS-implementation of oxDNA can be found in
+/doc/src/PDF/USER-CGDNA-overview.pdf.
+
+IMPORTANT NOTE: This package can only be used if LAMMPS is compiled
+with the MOLECULE and ASPHERE packages. These should be included
+in the LAMMPS build by typing "make yes-asphere yes-molecule" prior
+to the usual compilation (see the "Including/excluding packages"
+section of the LAMMPS manual).
+
+The creator of this package is:
+
+Dr Oliver Henrich
+University of Edinburgh, UK
+ohenrich@ph.ed.ac.uk
+o.henrich@epcc.ed.ac.uk
+--------------------------------------------------------------------------
+
+Bond styles provided by this package:
+
+bond_oxdna_fene.cpp: backbone connectivity, a modified FENE potential
+
+
+Pair styles provided by this package:
+
+pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides
+
+pair_oxdna_stk.cpp: stacking interaction between consecutive nucleotides
+ on the same strand
+
+pair_oxdna_hbond.cpp: hydrogen-bonding interaction between complementary
+ nucleotides on different strands, e.g. A-T and C-G
+
+pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides
+
+pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides
+
+
+Fixes provided by this package:
+
+fix_nve_dotc_langevin.cpp: fix for Langevin-type rigid body integrator "C"
+ in above Ref. [3]
+
+fix_nve_dot.cpp: NVE-type rigid body integrator without noise
diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c991e9f96ff1729a98cd699cadf0c7b400f2c92f
--- /dev/null
+++ b/src/USER-CGDNA/bond_oxdna_fene.cpp
@@ -0,0 +1,335 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include "bond_oxdna_fene.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondOxdnaFene::BondOxdnaFene(LAMMPS *lmp) : Bond(lmp)
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondOxdnaFene::~BondOxdnaFene()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(Delta);
+ memory->destroy(r0);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA FENE-bond interaction
+ s=sugar-phosphate backbone site, b=base site, st=stacking site
+------------------------------------------------------------------------- */
+void BondOxdnaFene::compute(int eflag, int vflag)
+{
+ int a,b,in,type;
+ double delf[3],delta[3],deltb[3]; // force, torque increment;;
+ double delr[3],ebond,fbond;
+ double rsq,Deltasq,rlogarg;
+ double r,rr0,rr0sq;
+ // distances COM-backbone site
+ double d_cs=-0.24;
+ // vectors COM-backbone site in lab frame
+ double ra_cs[3],rb_cs[3];
+
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int **bondlist = neighbor->bondlist;
+ int nbondlist = neighbor->nbondlist;
+ int nlocal = atom->nlocal;
+ int newton_bond = force->newton_bond;
+
+ ebond = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ // loop over FENE bonds
+
+ for (in = 0; in < nbondlist; in++) {
+
+ a = bondlist[in][1];
+ b = bondlist[in][0];
+ type = bondlist[in][2];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ // vector COM-backbone site a and b
+ ra_cs[0] = d_cs*ax[0];
+ ra_cs[1] = d_cs*ax[1];
+ ra_cs[2] = d_cs*ax[2];
+ rb_cs[0] = d_cs*bx[0];
+ rb_cs[1] = d_cs*bx[1];
+ rb_cs[2] = d_cs*bx[2];
+
+ // vector backbone site b to a
+ delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0];
+ delr[1] = x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1];
+ delr[2] = x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2];
+ rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2];
+ r = sqrt(rsq);
+
+ rr0 = r - r0[type];
+ rr0sq = rr0*rr0;
+ Deltasq = Delta[type] * Delta[type];
+ rlogarg = 1.0 - rr0sq/Deltasq;
+
+ // if r -> Delta, then rlogarg < 0.0 which is an error
+ // issue a warning and reset rlogarg = epsilon
+ // if r > 2*Delta something serious is wrong, abort
+
+ if (rlogarg < 0.1) {
+ char str[128];
+ sprintf(str,"FENE bond too long: " BIGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT " %g",
+ update->ntimestep,atom->tag[a],atom->tag[b],r);
+ error->warning(FLERR,str,0);
+ if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond");
+ }
+
+ fbond = -k[type]*rr0/rlogarg/Deltasq/r;
+ delf[0] = delr[0]*fbond;
+ delf[1] = delr[1]*fbond;
+ delf[2] = delr[2]*fbond;
+
+ // energy
+
+ if (eflag) {
+ ebond = -0.5 * k[type]*log(rlogarg);
+ }
+
+ // apply force and torque to each of 2 atoms
+
+ if (newton_bond || a < nlocal) {
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cs,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ }
+
+ if (newton_bond || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cs,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_bond,ebond,fbond,delr[0],delr[1],delr[2]);
+
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondOxdnaFene::allocate()
+{
+ allocated = 1;
+ int n = atom->nbondtypes;
+
+ memory->create(k,n+1,"bond:k");
+ memory->create(Delta,n+1,"bond:Delta");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(setflag,n+1,"bond:setflag");
+
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one type
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::coeff(int narg, char **arg)
+{
+ if (narg != 4) error->all(FLERR,"Incorrect args for bond coefficients in oxdna_fene");
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
+
+ double k_one = force->numeric(FLERR,arg[1]);
+ double Delta_one = force->numeric(FLERR,arg[2]);
+ double r0_one = force->numeric(FLERR,arg[3]);
+
+ int count = 0;
+
+ for (int i = ilo; i <= ihi; i++) {
+ k[i] = k_one;
+ Delta[i] = Delta_one;
+ r0[i] = r0_one;
+ setflag[i] = 1;
+ count++;
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients in oxdna_fene");
+
+}
+
+/* ----------------------------------------------------------------------
+ set special_bond settings and check if valid
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::init_style()
+{
+ /* special bonds have to be lj = 0 1 1 and coul = 1 1 1 to exclude
+ the ss excluded volume interaction between nearest neighbours */
+
+ force->special_lj[1] = 0.0;
+ force->special_lj[2] = 1.0;
+ force->special_lj[3] = 1.0;
+ force->special_coul[1] = 1.0;
+ force->special_coul[2] = 1.0;
+ force->special_coul[3] = 1.0;
+
+ fprintf(screen,"Finding 1-2 1-3 1-4 neighbors ...\n"
+ " Special bond factors lj: %-10g %-10g %-10g\n"
+ " Special bond factors coul: %-10g %-10g %-10g\n",
+ force->special_lj[1],force->special_lj[2],force->special_lj[3],
+ force->special_coul[1],force->special_coul[2],force->special_coul[3]);
+
+ if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
+ force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
+ {
+ if (comm->me == 0)
+ error->warning(FLERR,"Use special bonds lj = 0,1,1 and coul = 1,1,1 with bond style oxdna_fene");
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondOxdnaFene::equilibrium_distance(int i)
+{
+ return r0[i];
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::write_restart(FILE *fp)
+{
+ fwrite(&k[1],sizeof(double),atom->nbondtypes,fp);
+ fwrite(&Delta[1],sizeof(double),atom->nbondtypes,fp);
+ fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::read_restart(FILE *fp)
+{
+ allocate();
+
+ if (comm->me == 0) {
+ fread(&k[1],sizeof(double),atom->nbondtypes,fp);
+ fread(&Delta[1],sizeof(double),atom->nbondtypes,fp);
+ fread(&r0[1],sizeof(double),atom->nbondtypes,fp);
+ }
+ MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&Delta[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+
+ for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->nbondtypes; i++)
+ fprintf(fp,"%d %g %g %g\n",i,k[i],r0[i],Delta[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondOxdnaFene::single(int type, double rsq, int i, int j,
+ double &fforce)
+{
+ double r = sqrt(rsq);
+ double rr0 = r - r0[type];
+ double rr0sq = rr0*rr0;
+ double Deltasq = Delta[type] * Delta[type];
+ double rlogarg = 1.0 - rr0sq/Deltasq;
+
+ // if r -> Delta, then rlogarg < 0.0 which is an error
+ // issue a warning and reset rlogarg = epsilon
+ // if r > 2*Delta something serious is wrong, abort
+
+ if (rlogarg < 0.1) {
+ char str[128];
+ sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
+ update->ntimestep,sqrt(rsq));
+ error->warning(FLERR,str,0);
+ if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond");
+ }
+
+ double eng = -0.5 * k[type]*log(rlogarg);
+ fforce = -k[type]*rr0/rlogarg/Deltasq/r;
+
+ return eng;
+}
diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h
new file mode 100644
index 0000000000000000000000000000000000000000..0746d1a1bcbb7f10d492303ea7a7bb45614a8df7
--- /dev/null
+++ b/src/USER-CGDNA/bond_oxdna_fene.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(oxdna_fene,BondOxdnaFene)
+
+#else
+
+#ifndef LMP_BOND_OXDNA_FENE_H
+#define LMP_BOND_OXDNA_FENE_H
+
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondOxdnaFene : public Bond {
+ public:
+ BondOxdnaFene(class LAMMPS *);
+ virtual ~BondOxdnaFene();
+ virtual void compute(int, int);
+ void coeff(int, char **);
+ void init_style();
+ double equilibrium_distance(int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_data(FILE *);
+ double single(int, double, int, int, double &);
+
+ protected:
+ double *k,*Delta,*r0; // FENE
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+W: FENE bond too long: %ld %d %d %g
+
+A FENE bond has stretched dangerously far. It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+E: Bad FENE bond
+
+Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed.
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory. Check the input script or data file.
+
+W: Use special bonds = 0,1,1 with bond style oxdna
+
+Most FENE models need this setting for the special_bonds command.
+
+W: FENE bond too long: %ld %g
+
+A FENE bond has stretched dangerously far. It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+*/
diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..68ea1999abd9ea7e0a62caa9aec1ba4c71882ae6
--- /dev/null
+++ b/src/USER-CGDNA/fix_nve_dot.cpp
@@ -0,0 +1,211 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <string.h>
+#include "fix_nve_dot.h"
+#include "math_extra.h"
+#include "atom.h"
+#include "atom_vec_ellipsoid.h"
+#include "force.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathExtra;
+
+#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) :
+ FixNVE(lmp, narg, arg) {}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDot::init()
+{
+ avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ if (!avec)
+ error->all(FLERR,"Compute nve/dot requires atom style ellipsoid");
+
+ // check that all particles are finite-size ellipsoids
+ // no point particles allowed, spherical is OK
+
+ int *ellipsoid = atom->ellipsoid;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ if (ellipsoid[i] < 0)
+ error->one(FLERR,"Fix nve/dot requires extended particles");
+
+ FixNVE::init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDot::initial_integrate(int vflag)
+{
+ double *shape,*quat;
+ double fquat[4],conjqm[4],inertia[3];
+
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+ int *ellipsoid = atom->ellipsoid;
+ double **x = atom->x;
+ double **v = atom->v;
+ double **f = atom->f;
+ double **angmom = atom->angmom;
+ double **torque = atom->torque;
+ double *rmass = atom->rmass;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // set timestep here since dt may have changed or come via rRESPA
+
+ dt = update->dt;
+ dthlf = 0.5 * dt;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+
+ dthlfm = dthlf / rmass[i];
+ quat = bonus[ellipsoid[i]].quat;
+ shape = bonus[ellipsoid[i]].shape;
+
+ // update momentum by 1/2 step
+ v[i][0] += dthlfm * f[i][0];
+ v[i][1] += dthlfm * f[i][1];
+ v[i][2] += dthlfm * f[i][2];
+
+ // update position by full step
+ x[i][0] += dt * v[i][0];
+ x[i][1] += dt * v[i][1];
+ x[i][2] += dt * v[i][2];
+
+ // convert angular momentum and torque in space frame into
+ // quaternion 4-momentum and 1/2 of 4-torque in body frame
+ vec3_to_vec4(quat,angmom[i],conjqm);
+ conjqm[0] *= 2.0;
+ conjqm[1] *= 2.0;
+ conjqm[2] *= 2.0;
+ conjqm[3] *= 2.0;
+ vec3_to_vec4(quat,torque[i],fquat);
+
+ // update quaternion 4-momentum by 1/2 step
+ conjqm[0] += dt * fquat[0];
+ conjqm[1] += dt * fquat[1];
+ conjqm[2] += dt * fquat[2];
+ conjqm[3] += dt * fquat[3];
+
+ // principal moments of inertia
+ inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+ inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+ inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+
+ // rotate quaternion and quaternion 4-momentum by full step
+ no_squish_rotate(3,conjqm,quat,inertia,dthlf);
+ no_squish_rotate(2,conjqm,quat,inertia,dthlf);
+ no_squish_rotate(1,conjqm,quat,inertia,dt);
+ no_squish_rotate(2,conjqm,quat,inertia,dthlf);
+ no_squish_rotate(3,conjqm,quat,inertia,dthlf);
+
+ qnormalize(quat);
+
+ // convert quaternion 4-momentum in body frame back to angular momentum in space frame
+ vec4_to_vec3(quat,conjqm,angmom[i]);
+
+ angmom[i][0] *= 0.5;
+ angmom[i][1] *= 0.5;
+ angmom[i][2] *= 0.5;
+
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDot::final_integrate()
+{
+
+ double *quat;
+ double fquat[4],conjqm[4];
+ double conjqm_dot_quat;
+
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+ int *ellipsoid = atom->ellipsoid;
+ double **v = atom->v;
+ double **f = atom->f;
+ double **angmom = atom->angmom;
+ double **torque = atom->torque;
+ double *rmass = atom->rmass;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // set timestep here since dt may have changed or come via rRESPA
+
+ dt = update->dt;
+ dthlf = 0.5 * dt;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+
+ dthlfm = dthlf / rmass[i];
+ quat = bonus[ellipsoid[i]].quat;
+
+ // update momentum
+ v[i][0] += dthlfm * f[i][0];
+ v[i][1] += dthlfm * f[i][1];
+ v[i][2] += dthlfm * f[i][2];
+
+ // convert angular momentum and torque in space frame into
+ // quaternion 4-momentum and 1/2 of 4-torque in body frame
+ vec3_to_vec4(quat,angmom[i],conjqm);
+ conjqm[0] *= 2.0;
+ conjqm[1] *= 2.0;
+ conjqm[2] *= 2.0;
+ conjqm[3] *= 2.0;
+ vec3_to_vec4(quat,torque[i],fquat);
+
+ // update quaternion 4-momentum by 1/2 step
+ conjqm[0] += dt * fquat[0];
+ conjqm[1] += dt * fquat[1];
+ conjqm[2] += dt * fquat[2];
+ conjqm[3] += dt * fquat[3];
+
+ // subtract component parallel to quaternion for improved numerical accuracy
+ conjqm_dot_quat = conjqm[0]*quat[0] + conjqm[1]*quat[1] + conjqm[2]*quat[2] + conjqm[3]*quat[3];
+
+ conjqm[0] -= conjqm_dot_quat * quat[0];
+ conjqm[1] -= conjqm_dot_quat * quat[1];
+ conjqm[2] -= conjqm_dot_quat * quat[2];
+ conjqm[3] -= conjqm_dot_quat * quat[3];
+
+ // convert quaternion 4-momentum in body frame back to angular momentum in space frame
+ vec4_to_vec3(quat,conjqm,angmom[i]);
+
+ angmom[i][0] *= 0.5;
+ angmom[i][1] *= 0.5;
+ angmom[i][2] *= 0.5;
+
+ }
+}
diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h
new file mode 100644
index 0000000000000000000000000000000000000000..2c2ff3be63001864bc809ddec21d00189856fbae
--- /dev/null
+++ b/src/USER-CGDNA/fix_nve_dot.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/dot,FixNVEDot)
+
+#else
+
+#ifndef LMP_FIX_NVE_DOT_H
+#define LMP_FIX_NVE_DOT_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEDot : public FixNVE {
+ public:
+ FixNVEDot(class LAMMPS *, int, char **);
+ void init();
+ void initial_integrate(int);
+ void final_integrate();
+
+ private:
+ double dt,dthlf,dthlfm;
+ class AtomVecEllipsoid *avec;
+ // conversion from 3-vector in space frame to 4-vector in body frame
+ inline void vec3_to_vec4(const double * q, const double * v3, double * v4)
+ {
+ v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2];
+ v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2];
+ v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2];
+ v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2];
+ }
+ // conversion from 4-vector in body frame to 3-vector in space frame
+ inline void vec4_to_vec3(const double * q, const double * v4, double * v3)
+ {
+ v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3];
+ v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3];
+ v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3];
+ }
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Compute nve/dot requires atom style ellipsoid
+
+Self-explanatory.
+
+E: Fix nve/dot requires extended particles
+
+This fix can only be used for particles with a shape setting.
+
+*/
diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..53cf4b08b999eb734f98a3ab469ad8ab26aed2ff
--- /dev/null
+++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
@@ -0,0 +1,329 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <string.h>
+#include "fix_nve_dotc_langevin.h"
+#include "math_extra.h"
+#include "atom.h"
+#include "atom_vec_ellipsoid.h"
+#include "force.h"
+#include "update.h"
+#include "comm.h"
+#include "random_mars.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathExtra;
+
+#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEDotcLangevin::FixNVEDotcLangevin(LAMMPS *lmp, int narg, char **arg) :
+ FixNVE(lmp, narg, arg)
+{
+ if (narg != 9) error->all(FLERR,"Illegal fix nve/dotc/langevin command");
+
+ t_start = force->numeric(FLERR,arg[3]);
+ t_target = t_start;
+ t_stop = force->numeric(FLERR,arg[4]);
+ t_period = force->numeric(FLERR,arg[5]);
+ if (t_period <= 0.0) error->all(FLERR,"Fix nve/dotc/langevin period must be > 0.0");
+ gamma = 1.0/t_period;
+ seed = force->inumeric(FLERR,arg[6]);
+ if (seed <= 0) error->all(FLERR,"Illegal fix nve/dotc/langevin command");
+
+ if (strcmp(arg[7],"angmom") == 0) {
+ if (9 > narg) error->all(FLERR,"Illegal fix nve/dotc/langevin command");
+ if (strcmp(arg[8],"no") == 0) {
+ ascale = 0.0;
+ Gamma = 0.0;
+ }
+ else {
+ ascale = force->numeric(FLERR,arg[8]);
+ Gamma = gamma * ascale;
+ }
+
+ }
+
+ // initialize Marsaglia RNG with processor-unique seed
+
+ random = new RanMars(lmp,seed + comm->me);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEDotcLangevin::~FixNVEDotcLangevin()
+{
+
+ delete random;
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDotcLangevin::init()
+{
+
+ int *ellipsoid = atom->ellipsoid;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+
+ if (!avec)
+ error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid");
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ if (ellipsoid[i] < 0)
+ error->one(FLERR,"Fix nve/dotc/langevin requires extended particles");
+
+
+ // set prefactor
+ gfactor1 = exp(-gamma*update->dt);
+
+ // set square root of temperature
+ compute_target();
+
+ FixNVE::init();
+}
+
+/* ----------------------------------------------------------------------
+ set current t_target and t_sqrt
+------------------------------------------------------------------------- */
+
+void FixNVEDotcLangevin::compute_target()
+{
+ double delta = update->ntimestep - update->beginstep;
+ if (delta != 0.0) delta /= update->endstep - update->beginstep;
+
+ // Only homogeneous temperature supported
+ t_target = t_start + delta * (t_stop-t_start);
+ tsqrt = sqrt(t_target);
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDotcLangevin::initial_integrate(int vflag)
+{
+ double *shape,*quat;
+ double fquat[4],conjqm[4],inertia[3];
+ double slq_conjqm[3];
+
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+ int *ellipsoid = atom->ellipsoid;
+ double **x = atom->x;
+ double **v = atom->v;
+ double **f = atom->f;
+ double **angmom = atom->angmom;
+ double **torque = atom->torque;
+ double *rmass = atom->rmass;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // set timestep here since dt may have changed or come via rRESPA
+
+ dt = update->dt;
+ dthlf = 0.5 * dt;
+ dtqrt = 0.25 * dt;
+
+ // set square root of temperature
+ compute_target();
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+
+ dthlfm = dthlf / rmass[i];
+ quat = bonus[ellipsoid[i]].quat;
+ shape = bonus[ellipsoid[i]].shape;
+
+ // update momentum by 1/2 step
+ v[i][0] += dthlfm * f[i][0];
+ v[i][1] += dthlfm * f[i][1];
+ v[i][2] += dthlfm * f[i][2];
+
+ // update position by 1/2 step
+ x[i][0] += dthlf * v[i][0];
+ x[i][1] += dthlf * v[i][1];
+ x[i][2] += dthlf * v[i][2];
+
+ // convert angular momentum and torque in space frame into
+ // quaternion 4-momentum and 1/2 of 4-torque in body frame
+ vec3_to_vec4(quat,angmom[i],conjqm);
+ conjqm[0] *= 2.0;
+ conjqm[1] *= 2.0;
+ conjqm[2] *= 2.0;
+ conjqm[3] *= 2.0;
+ vec3_to_vec4(quat,torque[i],fquat);
+
+ // update quaternion 4-momentum by 1/2 step
+ conjqm[0] += dt * fquat[0];
+ conjqm[1] += dt * fquat[1];
+ conjqm[2] += dt * fquat[2];
+ conjqm[3] += dt * fquat[3];
+
+ // principal moments of inertia
+ inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+ inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+ inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+
+ M = inertia[0]*inertia[1]*inertia[2];
+ M /= inertia[1]*inertia[2]+inertia[0]*inertia[2]+inertia[0]*inertia[1];
+
+ // set prefactors
+ // factors 12 and 48 reflect the variance of the uniform distribution:
+ // var = 1/12*(b-a)^2
+ gfactor2 = sqrt(12.0*(1.0-gfactor1*gfactor1)/rmass[i])*tsqrt;
+
+ gfactor3[0] = exp(-Gamma*M*dt/inertia[0]);
+ gfactor3[1] = exp(-Gamma*M*dt/inertia[1]);
+ gfactor3[2] = exp(-Gamma*M*dt/inertia[2]);
+
+ gfactor4[0] = sqrt(48.0*inertia[0]*(1.0-gfactor3[0]*gfactor3[0]))*tsqrt;
+ gfactor4[1] = sqrt(48.0*inertia[1]*(1.0-gfactor3[1]*gfactor3[1]))*tsqrt;
+ gfactor4[2] = sqrt(48.0*inertia[2]*(1.0-gfactor3[2]*gfactor3[2]))*tsqrt;
+
+ // rotate quaternion and quaternion 4-momentum by 1/2 step
+ no_squish_rotate(3,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(2,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(1,conjqm,quat,inertia,dthlf);
+ no_squish_rotate(2,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(3,conjqm,quat,inertia,dtqrt);
+
+ // apply stochastic force to velocities
+ v[i][0] = v[i][0] * gfactor1 + gfactor2 * (random->uniform()-0.5);
+ v[i][1] = v[i][1] * gfactor1 + gfactor2 * (random->uniform()-0.5);
+ v[i][2] = v[i][2] * gfactor1 + gfactor2 * (random->uniform()-0.5);
+
+ // update position by 1/2 step
+ x[i][0] += dthlf * v[i][0];
+ x[i][1] += dthlf * v[i][1];
+ x[i][2] += dthlf * v[i][2];
+
+ // apply stochastic force to quaternion 4-momentum
+ slq_conjqm[0] = -quat[1]*conjqm[0] + quat[0]*conjqm[1] + quat[3]*conjqm[2] - quat[2]*conjqm[3];
+ slq_conjqm[1] = -quat[2]*conjqm[0] - quat[3]*conjqm[1] + quat[0]*conjqm[2] + quat[1]*conjqm[3];
+ slq_conjqm[2] = -quat[3]*conjqm[0] + quat[2]*conjqm[1] - quat[1]*conjqm[2] + quat[0]*conjqm[3];
+
+ gfactor5[0] = gfactor3[0] * slq_conjqm[0] + gfactor4[0] * (random->uniform()-0.5);
+ gfactor5[1] = gfactor3[1] * slq_conjqm[1] + gfactor4[1] * (random->uniform()-0.5);
+ gfactor5[2] = gfactor3[2] * slq_conjqm[2] + gfactor4[2] * (random->uniform()-0.5);
+
+ conjqm[0] = -quat[1] * gfactor5[0] - quat[2] * gfactor5[1] - quat[3] * gfactor5[2];
+ conjqm[1] = quat[0] * gfactor5[0] - quat[3] * gfactor5[1] + quat[2] * gfactor5[2];
+ conjqm[2] = quat[3] * gfactor5[0] + quat[0] * gfactor5[1] - quat[1] * gfactor5[2];
+ conjqm[3] = -quat[2] * gfactor5[0] + quat[1] * gfactor5[1] + quat[0] * gfactor5[2];
+
+ // rotate quaternion and quaternion 4-momentum by 1/2 step
+ no_squish_rotate(3,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(2,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(1,conjqm,quat,inertia,dthlf);
+ no_squish_rotate(2,conjqm,quat,inertia,dtqrt);
+ no_squish_rotate(3,conjqm,quat,inertia,dtqrt);
+ qnormalize(quat);
+
+ // convert quaternion 4-momentum in body frame back to angular momentum in space frame
+ vec4_to_vec3(quat,conjqm,angmom[i]);
+
+ angmom[i][0] *= 0.5;
+ angmom[i][1] *= 0.5;
+ angmom[i][2] *= 0.5;
+
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEDotcLangevin::final_integrate()
+{
+
+ double *quat;
+ double fquat[4],conjqm[4];
+ double conjqm_dot_quat;
+
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+ int *ellipsoid = atom->ellipsoid;
+ double **v = atom->v;
+ double **f = atom->f;
+ double **angmom = atom->angmom;
+ double **torque = atom->torque;
+ double *rmass = atom->rmass;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // set timestep here since dt may have changed or come via rRESPA
+
+ dt = update->dt;
+ dthlf = 0.5 * dt;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+
+ dthlfm = dthlf / rmass[i];
+ quat = bonus[ellipsoid[i]].quat;
+
+ // update momentum by 1/2 step
+ v[i][0] += dthlfm * f[i][0];
+ v[i][1] += dthlfm * f[i][1];
+ v[i][2] += dthlfm * f[i][2];
+
+ // convert angular momentum and torque in space frame into
+ // quaternion 4-momentum and 1/2 of 4-torque in body frame
+ vec3_to_vec4(quat,angmom[i],conjqm);
+ conjqm[0] *= 2.0;
+ conjqm[1] *= 2.0;
+ conjqm[2] *= 2.0;
+ conjqm[3] *= 2.0;
+ vec3_to_vec4(quat,torque[i],fquat);
+
+ // update quaternion 4-momentum by 1/2 step
+ conjqm[0] += dt * fquat[0];
+ conjqm[1] += dt * fquat[1];
+ conjqm[2] += dt * fquat[2];
+ conjqm[3] += dt * fquat[3];
+
+ // subtract component parallel to quaternion for improved numerical accuracy
+
+ conjqm_dot_quat = conjqm[0]*quat[0] + conjqm[1]*quat[1] + conjqm[2]*quat[2] + conjqm[3]*quat[3];
+
+ conjqm[0] -= conjqm_dot_quat * quat[0];
+ conjqm[1] -= conjqm_dot_quat * quat[1];
+ conjqm[2] -= conjqm_dot_quat * quat[2];
+ conjqm[3] -= conjqm_dot_quat * quat[3];
+
+ // convert quaternion 4-momentum in body frame back to angular momentum in space frame
+ vec4_to_vec3(quat,conjqm,angmom[i]);
+
+ angmom[i][0] *= 0.5;
+ angmom[i][1] *= 0.5;
+ angmom[i][2] *= 0.5;
+
+ }
+}
diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h
new file mode 100644
index 0000000000000000000000000000000000000000..7f011c0ff571606eaa95a7d3700817b14230029b
--- /dev/null
+++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h
@@ -0,0 +1,77 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/dotc/langevin,FixNVEDotcLangevin)
+
+#else
+
+#ifndef LMP_FIX_NVE_DOTC_LANGEVIN_H
+#define LMP_FIX_NVE_DOTC_LANGEVIN_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEDotcLangevin : public FixNVE {
+ public:
+ FixNVEDotcLangevin(class LAMMPS *, int, char **);
+ virtual ~FixNVEDotcLangevin();
+ void init();
+ void initial_integrate(int);
+ void final_integrate();
+
+ private:
+ double dt,dthlf,dthlfm,dtqrt;
+ // conversion from 3-vector in space frame to 4-vector in body frame
+ inline void vec3_to_vec4(const double * q, const double * v3, double * v4)
+ {
+ v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2];
+ v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2];
+ v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2];
+ v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2];
+ }
+ // conversion from 4-vector in body frame to 3-vector in space frame
+ inline void vec4_to_vec3(const double * q, const double * v4, double * v3)
+ {
+ v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3];
+ v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3];
+ v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3];
+ }
+ protected:
+ int seed;
+ class AtomVecEllipsoid *avec;
+ double t_start,t_stop,t_period,t_target,tsqrt;
+ double gamma,Gamma,ascale;
+ double M,gfactor1,gfactor2;
+ double gfactor3[3],gfactor4[3],gfactor5[3];
+ class RanMars *random;
+ void compute_target();
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Compute nve/dotc/langevin requires atom style ellipsoid
+
+Self-explanatory.
+
+E: Fix nve/dotc/langevin requires extended particles
+
+This fix can only be used for particles with a shape setting.
+
+*/
diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h
new file mode 100644
index 0000000000000000000000000000000000000000..b0d3bbe0d3f53d8533201ae1ad4b1fa85df72be0
--- /dev/null
+++ b/src/USER-CGDNA/mf_oxdna.h
@@ -0,0 +1,263 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifndef MF_OXDNA_H
+#define MF_OXDNA_H
+
+#include <stdio.h>
+#include "math_extra.h"
+
+namespace MFOxdna {
+
+ inline double F1(double, double, double, double, double, double, double, double, double, double, double);
+ inline double DF1(double, double, double, double, double, double, double, double, double, double);
+ inline double F2(double, double, double, double, double, double, double, double, double, double);
+ inline double DF2(double, double, double, double, double, double, double, double, double);
+ inline double F3(double, double, double, double, double, double, double, double &);
+ inline double F4(double, double, double, double, double, double);
+ inline double DF4(double, double, double, double, double, double);
+ inline double F5(double, double, double, double, double);
+ inline double DF5(double, double, double, double, double);
+ inline double is_3pto5p(const double *, const double *);
+
+}
+
+/* ----------------------------------------------------------------------
+ f1 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::F1(double r, double eps, double a, double cut_0,
+ double cut_lc, double cut_hc, double cut_lo,
+ double cut_hi, double b_lo, double b_hi,
+ double shift)
+{
+
+ if (r > cut_hc) {
+ return 0.0;
+ }
+ else if (r > cut_hi) {
+ return eps * b_hi * (r-cut_hc) * (r-cut_hc);
+ }
+ else if (r > cut_lo) {
+ double tmp = 1 - exp(-(r-cut_0) * a);
+ return eps * tmp * tmp - shift;
+ }
+ else if (r > cut_lc) {
+ return eps * b_lo * (r-cut_lc) * (r-cut_lc);
+ }
+ else {
+ return 0.0;
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ derivative of f1 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::DF1(double r, double eps, double a, double cut_0,
+ double cut_lc, double cut_hc, double cut_lo,
+ double cut_hi, double b_lo, double b_hi)
+{
+
+ if (r > cut_hc) {
+ return 0.0;
+ }
+ else if (r > cut_hi) {
+ return 2 * eps * b_hi * (1 - cut_hc / r);
+ }
+ else if (r > cut_lo) {
+ double tmp = exp(-(r-cut_0) * a);
+ return 2 * eps * (1 - tmp) * tmp * a / r;
+ }
+ else if (r > cut_lc) {
+ return 2 * eps * b_lo * (1 - cut_lc / r);
+ }
+ else {
+ return 0.0;
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ f2 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::F2(double r, double k, double cut_0, double cut_lc,
+ double cut_hc, double cut_lo, double cut_hi,
+ double b_lo, double b_hi, double cut_c)
+{
+
+ if(r < cut_lc || r > cut_hc){
+ return 0;
+ }
+ else if(r < cut_lo){
+ return k * b_lo * (cut_lc - r)*(cut_lc-r);
+ }
+ else if(r < cut_hi){
+ return k * 0.5 * ((r - cut_0)*(r-cut_0) - (cut_0 - cut_c)*(cut_0 - cut_c));
+ }
+ else{
+ return k * b_hi * (cut_hc - r) * (cut_hc - r);
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ derivative of f2 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::DF2(double r, double k, double cut_0, double cut_lc,
+ double cut_hc, double cut_lo, double cut_hi,
+ double b_lo, double b_hi)
+{
+ if(r < cut_lc || r > cut_hc){
+ return 0;
+ }
+ else if(r < cut_lo){
+ return 2*k * b_lo * (r - cut_lc);
+ }
+ else if(r < cut_hi){
+ return k * (r - cut_0);
+ }
+ else{
+ return 2*k * b_hi * (r - cut_hc);
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ f3 modulation factor, force and energy calculation
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::F3(double rsq, double cutsq_ast, double cut_c,
+ double lj1, double lj2, double eps, double b,
+ double & fpair)
+{
+ double evdwl = 0.0;
+
+ if (rsq < cutsq_ast) {
+ double r2inv = 1.0/rsq;
+ double r6inv = r2inv*r2inv*r2inv;
+ fpair = r2inv*r6inv*(12*lj1*r6inv - 6*lj2);
+ evdwl = r6inv*(lj1*r6inv-lj2);
+ }
+ else {
+ double r = sqrt(rsq);
+ double rinv = 1.0/r;
+ fpair = 2*eps*b*(cut_c*rinv - 1);
+ evdwl = eps*b*(cut_c-r)*(cut_c-r);
+ }
+ return evdwl;
+}
+
+/* ----------------------------------------------------------------------
+ f4 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::F4(double theta, double a, double theta_0,
+ double dtheta_ast, double b, double dtheta_c)
+{
+ double dtheta = theta-theta_0;
+
+ if (fabs(dtheta) > dtheta_c) {
+ return 0.0;
+ }
+ else if (dtheta > dtheta_ast) {
+ return b * (dtheta-dtheta_c)*(dtheta-dtheta_c);
+ }
+ else if(dtheta > -dtheta_ast) {
+ return 1 - a * dtheta*dtheta;
+ }
+ else {
+ return b * (dtheta+dtheta_c)*(dtheta+dtheta_c);
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ derivative of f4 modulation factor
+
+ NOTE: We handle the sin(theta) factor from the partial derivative
+ of d(cos(theta))/dtheta externally. The reason for this is
+ because the sign of DF4 depends on the sign of theta in the
+ function call. It is also more efficient to store sin(theta).
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::DF4(double theta, double a, double theta_0,
+ double dtheta_ast, double b, double dtheta_c)
+{
+ double dtheta = theta-theta_0;
+
+ if (fabs(dtheta) > dtheta_c) {
+ return 0.0;
+ }
+ else if (dtheta > dtheta_ast) {
+ return 2*b* (dtheta-dtheta_c);
+ }
+ else if (dtheta > -dtheta_ast) {
+ return -2*a * dtheta;
+ }
+ else {
+ return 2*b* (dtheta+dtheta_c);
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ f5 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::F5(double x, double a, double x_ast,
+ double b, double x_c)
+{
+
+ if (x >= 0) {
+ return 1.0;
+ }
+ else if (x > x_ast) {
+ return 1 - a * x * x;
+ }
+ else if (x > x_c) {
+ return b * (x-x_c) * (x-x_c);
+ }
+ else {
+ return 0.0;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ derivative of f5 modulation factor
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::DF5(double x, double a, double x_ast,
+ double b, double x_c)
+{
+ if(x >= 0) {
+ return 0.0;
+ }
+ else if (x > x_ast) {
+ return -2 * a * x;
+ }
+ else if(x > x_c) {
+ return 2 * b * (x-x_c);
+ }
+ else {
+ return 0.0;
+ }
+ return 0;
+}
+
+/* ----------------------------------------------------------------------
+ test for directionality by projecting base normal n onto delr,
+ returns 1 if nucleotide a to nucleotide b is 3' to 5', otherwise -1
+ ------------------------------------------------------------------------- */
+inline double MFOxdna::is_3pto5p(const double * delr, const double * n)
+{
+ return copysign(1.0,MathExtra::dot3(delr,n));
+}
+#endif
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..51d81c2101cdbf6e6bcbd5182471eacca8273bb1
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -0,0 +1,1223 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_oxdna_coaxstk.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaCoaxstk::PairOxdnaCoaxstk(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaCoaxstk::~PairOxdnaCoaxstk()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(k_cxst);
+ memory->destroy(cut_cxst_0);
+ memory->destroy(cut_cxst_c);
+ memory->destroy(cut_cxst_lo);
+ memory->destroy(cut_cxst_hi);
+ memory->destroy(cut_cxst_lc);
+ memory->destroy(cut_cxst_hc);
+ memory->destroy(b_cxst_lo);
+ memory->destroy(b_cxst_hi);
+
+ memory->destroy(a_cxst1);
+ memory->destroy(theta_cxst1_0);
+ memory->destroy(dtheta_cxst1_ast);
+ memory->destroy(b_cxst1);
+ memory->destroy(dtheta_cxst1_c);
+
+ memory->destroy(a_cxst4);
+ memory->destroy(theta_cxst4_0);
+ memory->destroy(dtheta_cxst4_ast);
+ memory->destroy(b_cxst4);
+ memory->destroy(dtheta_cxst4_c);
+
+ memory->destroy(a_cxst5);
+ memory->destroy(theta_cxst5_0);
+ memory->destroy(dtheta_cxst5_ast);
+ memory->destroy(b_cxst5);
+ memory->destroy(dtheta_cxst5_c);
+
+ memory->destroy(a_cxst6);
+ memory->destroy(theta_cxst6_0);
+ memory->destroy(dtheta_cxst6_ast);
+ memory->destroy(b_cxst6);
+ memory->destroy(dtheta_cxst6_c);
+
+ memory->destroy(a_cxst3p);
+ memory->destroy(cosphi_cxst3p_ast);
+ memory->destroy(b_cxst3p);
+ memory->destroy(cosphi_cxst3p_c);
+ memory->destroy(a_cxst4p);
+ memory->destroy(cosphi_cxst4p_ast);
+ memory->destroy(b_cxst4p);
+ memory->destroy(cosphi_cxst4p_c);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA pair interactions
+ st=stacking site
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::compute(int eflag, int vflag)
+{
+
+ double delf[3],delt[3],delta[3],deltb[3]; // force, torque increment;
+ double evdwl,fpair,finc,tpair,factor_lj;
+ double v1tmp[3],v2tmp[3],v3tmp[3];
+ double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss;
+ double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st;
+ double theta1,theta1p,t1dir[3],cost1;
+ double theta4,t4dir[3],cost4;
+ double theta5,theta5p,t5dir[3],cost5;
+ double theta6,theta6p,t6dir[3],cost6;
+ double cosphi3;
+
+ double gamma,gammacub,rinv_ss_cub,fac;
+ double aybx,azbx,rax,ray,raz,rbx;
+ double dcdr,dcdrbx;
+ double dcdaxbx,dcdaybx,dcdazbx;
+ double dcdrax,dcdray,dcdraz;
+
+ // distances COM-backbone site, COM-stacking site
+ double d_cs=-0.24, d_cst=0.5;
+ // vectors COM-backbone site, COM-stacking site in lab frame
+ double ra_cs[3],ra_cst[3];
+ double rb_cs[3],rb_cst[3];
+
+ // quaternions and Cartesian unit vectors in lab frame
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+ int *type = atom->type;
+
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ int *alist,*blist,*numneigh,**firstneigh;
+ double *special_lj = force->special_lj;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int a,b,ia,ib,anum,bnum,atype,btype;
+
+ double f2,f4t1,f4t4,f4t5,f4t6,f5c3;
+ double df2,df4t1,df4t4,df4t5,df4t6,df5c3,rsint;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ anum = list->inum;
+ alist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over pair interaction neighbours of my atoms
+
+ for (ia = 0; ia < anum; ia++) {
+
+ a = alist[ia];
+ atype = type[a];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+
+ // vector COM a - stacking site a
+ ra_cst[0] = d_cst*ax[0];
+ ra_cst[1] = d_cst*ax[1];
+ ra_cst[2] = d_cst*ax[2];
+
+ // vector COM a - backbone site a
+ ra_cs[0] = d_cs*ax[0];
+ ra_cs[1] = d_cs*ax[1];
+ ra_cs[2] = d_cs*ax[2];
+
+ blist = firstneigh[a];
+ bnum = numneigh[a];
+
+ for (ib = 0; ib < bnum; ib++) {
+
+ b = blist[ib];
+ factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours
+ b &= NEIGHMASK;
+
+ btype = type[b];
+
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ // vector COM b - stacking site b
+ rb_cst[0] = d_cst*bx[0];
+ rb_cst[1] = d_cst*bx[1];
+ rb_cst[2] = d_cst*bx[2];
+
+ // vector stacking site b to a
+ delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0];
+ delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1];
+ delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2];
+
+ rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2];
+ r_st = sqrt(rsq_st);
+ rinv_st = 1.0/r_st;
+
+ delr_st_norm[0] = delr_st[0] * rinv_st;
+ delr_st_norm[1] = delr_st[1] * rinv_st;
+ delr_st_norm[2] = delr_st[2] * rinv_st;
+
+ // vector COM b - backbone site b
+ rb_cs[0] = d_cs*bx[0];
+ rb_cs[1] = d_cs*bx[1];
+ rb_cs[2] = d_cs*bx[2];
+
+ // vector backbone site b to a
+ delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]);
+ delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]);
+ delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]);
+
+ rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2];
+ r_ss = sqrt(rsq_ss);
+ rinv_ss = 1.0/r_ss;
+
+ delr_ss_norm[0] = delr_ss[0] * rinv_ss;
+ delr_ss_norm[1] = delr_ss[1] * rinv_ss;
+ delr_ss_norm[2] = delr_ss[2] * rinv_ss;
+
+ cost1 = -1.0*MathExtra::dot3(ax,bx);
+ if (cost1 > 1.0) cost1 = 1.0;
+ if (cost1 < -1.0) cost1 = -1.0;
+ theta1 = acos(cost1);
+ theta1p = 2 * MY_PI - theta1;
+
+ f4t1 = F4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
+ b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype]) +
+ F4(theta1p, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
+ b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t1) {
+
+ cost4 = MathExtra::dot3(az,bz);
+ if (cost4 > 1.0) cost4 = 1.0;
+ if (cost4 < -1.0) cost4 = -1.0;
+ theta4 = acos(cost4);
+
+ f4t4 = F4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype],
+ b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t4) {
+
+ cost5 = MathExtra::dot3(delr_st_norm,az);
+ if (cost5 > 1.0) cost5 = 1.0;
+ if (cost5 < -1.0) cost5 = -1.0;
+ theta5 = acos(cost5);
+ theta5p = MY_PI - theta5;
+
+ f4t5 = F4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
+ b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]) +
+ F4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
+ b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t5) {
+
+ cost6 = MathExtra::dot3(delr_st_norm,bz);
+ if (cost6 > 1.0) cost6 = 1.0;
+ if (cost6 < -1.0) cost6 = -1.0;
+ theta6 = acos(cost6);
+ theta6p = MY_PI - theta6;
+
+ f4t6 = F4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
+ b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]) +
+ F4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
+ b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]);
+
+ MathExtra::cross3(delr_ss_norm,ax,v1tmp);
+ cosphi3 = MathExtra::dot3(delr_st_norm,v1tmp);
+ if (cosphi3 > 1.0) cosphi3 = 1.0;
+ if (cosphi3 < -1.0) cosphi3 = -1.0;
+
+ f2 = F2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
+ cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype],
+ b_cxst_lo[atype][btype], b_cxst_hi[atype][btype], cut_cxst_c[atype][btype]);
+
+
+ f5c3 = F5(cosphi3, a_cxst3p[atype][btype], cosphi_cxst3p_ast[atype][btype], b_cxst3p[atype][btype],
+ cosphi_cxst3p_c[atype][btype]);
+
+ evdwl = f2 * f4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj;
+
+ // early rejection criterium
+ if (evdwl) {
+
+ df2 = DF2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
+ cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype],
+ b_cxst_lo[atype][btype], b_cxst_hi[atype][btype]);
+
+ rsint = 1.0/sin(theta1);
+ df4t1 = DF4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
+ b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype])*rsint -
+ DF4(theta1p, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
+ b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype])*rsint;
+
+ df4t4 = DF4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype],
+ b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype])/sin(theta4);
+
+ rsint = 1.0/sin(theta5);
+ df4t5 = DF4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
+ b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint -
+ DF4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
+ b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint;
+
+ rsint = 1.0/sin(theta6);
+ df4t6 = DF4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
+ b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint -
+ DF4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
+ b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint;
+
+ df5c3 = DF5(cosphi3, a_cxst3p[atype][btype], cosphi_cxst3p_ast[atype][btype], b_cxst3p[atype][btype],
+ cosphi_cxst3p_c[atype][btype]);
+
+
+ // force, torque and virial contribution for forces between stacking sites
+
+ fpair = 0.0;
+
+ delf[0] = 0.0;
+ delf[1] = 0.0;
+ delf[2] = 0.0;
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // radial force
+ finc = -df2 * f4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * rinv_st * factor_lj;
+ fpair += finc;
+
+ delf[0] += delr_st[0] * finc;
+ delf[1] += delr_st[1] * finc;
+ delf[2] += delr_st[2] * finc;
+
+ // theta5 force
+ if (theta5 && theta5p) {
+
+ finc = -f2 * f4t1 * f4t4 * df4t5 * f4t6 * f5c3 * f5c3 * rinv_st * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_st_norm[0]*cost5 - az[0]) * finc;
+ delf[1] += (delr_st_norm[1]*cost5 - az[1]) * finc;
+ delf[2] += (delr_st_norm[2]*cost5 - az[2]) * finc;
+
+ }
+
+ // theta6 force
+ if (theta6 && theta6p) {
+
+ finc = -f2 * f4t1* f4t4 * f4t5 * df4t6 * f5c3 * f5c3 * rinv_st * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_st_norm[0]*cost6 - bz[0]) * finc;
+ delf[1] += (delr_st_norm[1]*cost6 - bz[1]) * finc;
+ delf[2] += (delr_st_norm[2]*cost6 - bz[2]) * finc;
+
+ }
+
+
+ // cosphi3 and cosphi4 (=cosphi3) force and virial
+ if (cosphi3) {
+
+ finc = -f2 * f4t1* f4t4 * f4t5 * f4t6 * 2.0 * f5c3 * df5c3 * factor_lj;
+ fpair += finc;
+
+ gamma = d_cs - d_cst;
+ gammacub = gamma * gamma * gamma;
+ rinv_ss_cub = rinv_ss * rinv_ss * rinv_ss;
+ aybx = MathExtra::dot3(ay,bx);
+ azbx = MathExtra::dot3(az,bx);
+ rax = MathExtra::dot3(delr_st_norm,ax);
+ ray = MathExtra::dot3(delr_st_norm,ay);
+ raz = MathExtra::dot3(delr_st_norm,az);
+ rbx = MathExtra::dot3(delr_st_norm,bx);
+
+ fac = (raz * aybx - ray * azbx);
+
+ dcdr = -gamma * fac * (gamma * (rax - rbx) + r_st) * rinv_ss_cub;
+ dcdaxbx = gammacub * fac * rinv_ss_cub;
+ dcdaybx = gamma * raz * rinv_ss;
+ dcdazbx = -gamma * ray * rinv_ss;
+ dcdrax = -gamma*gamma * fac * r_st * rinv_ss_cub;
+ dcdray = -gamma * azbx * rinv_ss;
+ dcdraz = gamma * aybx * rinv_ss;
+ dcdrbx = gamma*gamma * fac * r_st * rinv_ss_cub;
+
+ delf[0] += (delr_st_norm[0] * dcdr + ((ax[0] - delr_st_norm[0] * rax) * dcdrax +
+ (ay[0] - delr_st_norm[0] * ray) * dcdray +
+ (az[0] - delr_st_norm[0] * raz) * dcdraz +
+ (bx[0] - delr_st_norm[0] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj;
+
+ delf[1] += (delr_st_norm[1] * dcdr + ((ax[1] - delr_st_norm[1] * rax) * dcdrax +
+ (ay[1] - delr_st_norm[1] * ray) * dcdray +
+ (az[1] - delr_st_norm[1] * raz) * dcdraz +
+ (bx[1] - delr_st_norm[1] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj;
+
+ delf[2] += (delr_st_norm[2] * dcdr + ((ax[2] - delr_st_norm[2] * rax) * dcdrax +
+ (ay[2] - delr_st_norm[2] * ray) * dcdray +
+ (az[2] - delr_st_norm[2] * raz) * dcdraz +
+ (bx[2] - delr_st_norm[2] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj;
+
+ }
+
+ // increment forces and torques
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cst,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cst,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]);
+
+ // pure torques not expressible as r x f
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // theta1 torque
+ if (theta1 && theta1p) {
+
+ tpair = -f2 * df4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj;
+ MathExtra::cross3(ax,bx,t1dir);
+
+ delta[0] += t1dir[0]*tpair;
+ delta[1] += t1dir[1]*tpair;
+ delta[2] += t1dir[2]*tpair;
+
+ deltb[0] += t1dir[0]*tpair;
+ deltb[1] += t1dir[1]*tpair;
+ deltb[2] += t1dir[2]*tpair;
+
+ }
+
+ // theta4 torque
+ if (theta4) {
+
+ tpair = -f2 * f4t1 * df4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj;
+ MathExtra::cross3(bz,az,t4dir);
+
+ delta[0] += t4dir[0]*tpair;
+ delta[1] += t4dir[1]*tpair;
+ delta[2] += t4dir[2]*tpair;
+
+ deltb[0] += t4dir[0]*tpair;
+ deltb[1] += t4dir[1]*tpair;
+ deltb[2] += t4dir[2]*tpair;
+
+ }
+
+ // theta5 torque
+ if (theta5 && theta5p) {
+
+ tpair = -f2 * f4t1 * f4t4 * df4t5 * f4t6 * f5c3 * f5c3 * factor_lj;
+ MathExtra::cross3(delr_st_norm,az,t5dir);
+
+ delta[0] += t5dir[0] * tpair;
+ delta[1] += t5dir[1] * tpair;
+ delta[2] += t5dir[2] * tpair;
+
+ }
+
+ // theta6 torque
+ if (theta6 && theta6p) {
+
+ tpair = -f2 * f4t1 * f4t4 * f4t5 * df4t6 * f5c3 * f5c3 * factor_lj;
+ MathExtra::cross3(delr_st_norm,bz,t6dir);
+
+ deltb[0] -= t6dir[0] * tpair;
+ deltb[1] -= t6dir[1] * tpair;
+ deltb[2] -= t6dir[2] * tpair;
+
+ }
+
+ // Full cosphi3 and cosphi4 (=cosphi3) contribution to the torque
+ if (cosphi3) {
+
+ gamma = d_cs - d_cst;
+ gammacub = gamma * gamma * gamma;
+ rinv_ss_cub = rinv_ss * rinv_ss * rinv_ss;
+ aybx = MathExtra::dot3(ay,bx);
+ azbx = MathExtra::dot3(az,bx);
+ rax = MathExtra::dot3(delr_st_norm,ax);
+ ray = MathExtra::dot3(delr_st_norm,ay);
+ raz = MathExtra::dot3(delr_st_norm,az);
+ rbx = MathExtra::dot3(delr_st_norm,bx);
+
+ fac = (raz * aybx - ray * azbx);
+
+ dcdr = -gamma * fac * (gamma * (rax - rbx) + r_st) * rinv_ss_cub;
+ dcdaxbx = gammacub * fac * rinv_ss_cub;
+ dcdaybx = gamma * raz * rinv_ss;
+ dcdazbx = -gamma * ray * rinv_ss;
+ dcdrax = -gamma*gamma * fac * r_st * rinv_ss_cub;
+ dcdray = -gamma * azbx * rinv_ss;
+ dcdraz = gamma * aybx * rinv_ss;
+ dcdrbx = gamma*gamma * fac * r_st * rinv_ss_cub;
+
+ tpair = -f2 * f4t1 * f4t4 * f4t5 * f4t6 * 2.0 * f5c3 * df5c3 * factor_lj;
+
+ MathExtra::cross3(ax,bx,v1tmp);
+ MathExtra::cross3(ay,bx,v2tmp);
+ MathExtra::cross3(az,bx,v3tmp);
+
+ delt[0] = (v1tmp[0] * dcdaxbx + v2tmp[0] * dcdaybx + v3tmp[0] * dcdazbx) * tpair;
+ delt[1] = (v1tmp[1] * dcdaxbx + v2tmp[1] * dcdaybx + v3tmp[1] * dcdazbx) * tpair;
+ delt[2] = (v1tmp[2] * dcdaxbx + v2tmp[2] * dcdaybx + v3tmp[2] * dcdazbx) * tpair;
+
+ delta[0] += delt[0];
+ delta[1] += delt[1];
+ delta[2] += delt[2];
+ deltb[0] += delt[0];
+ deltb[1] += delt[1];
+ deltb[2] += delt[2];
+
+ MathExtra::cross3(ax,delr_st_norm,v1tmp);
+ MathExtra::cross3(ay,delr_st_norm,v2tmp);
+ MathExtra::cross3(az,delr_st_norm,v3tmp);
+
+ delta[0] += (v1tmp[0] * dcdrax + v2tmp[0] * dcdray + v3tmp[0] * dcdraz) * tpair;
+ delta[1] += (v1tmp[1] * dcdrax + v2tmp[1] * dcdray + v3tmp[1] * dcdraz) * tpair;
+ delta[2] += (v1tmp[2] * dcdrax + v2tmp[2] * dcdray + v3tmp[2] * dcdraz) * tpair;
+
+ MathExtra::cross3(bx,delr_st_norm,v1tmp);
+
+ deltb[0] -= v1tmp[0] * dcdrbx * tpair;
+ deltb[1] -= v1tmp[1] * dcdrbx * tpair;
+ deltb[2] -= v1tmp[2] * dcdrbx * tpair;
+
+ }
+
+ // increment torques
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+ }
+ }
+ }// end early rejection criteria
+
+
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(k_cxst,n+1,n+1,"pair:k_cxst");
+ memory->create(cut_cxst_0,n+1,n+1,"pair:cut_cxst_0");
+ memory->create(cut_cxst_c,n+1,n+1,"pair:cut_cxst_c");
+ memory->create(cut_cxst_lo,n+1,n+1,"pair:cut_cxst_lo");
+ memory->create(cut_cxst_hi,n+1,n+1,"pair:cut_cxst_hi");
+ memory->create(cut_cxst_lc,n+1,n+1,"pair:cut_cxst_lc");
+ memory->create(cut_cxst_hc,n+1,n+1,"pair:cut_cxst_hc");
+ memory->create(b_cxst_lo,n+1,n+1,"pair:b_cxst_lo");
+ memory->create(b_cxst_hi,n+1,n+1,"pair:b_cxst_hi");
+ memory->create(cutsq_cxst_hc,n+1,n+1,"pair:cutsq_cxst_hc");
+
+ memory->create(a_cxst1,n+1,n+1,"pair:a_cxst1");
+ memory->create(theta_cxst1_0,n+1,n+1,"pair:theta_cxst1_0");
+ memory->create(dtheta_cxst1_ast,n+1,n+1,"pair:dtheta_cxst1_ast");
+ memory->create(b_cxst1,n+1,n+1,"pair:b_cxst1");
+ memory->create(dtheta_cxst1_c,n+1,n+1,"pair:dtheta_cxst1_c");
+
+ memory->create(a_cxst4,n+1,n+1,"pair:a_cxst4");
+ memory->create(theta_cxst4_0,n+1,n+1,"pair:theta_cxst4_0");
+ memory->create(dtheta_cxst4_ast,n+1,n+1,"pair:dtheta_cxst4_ast");
+ memory->create(b_cxst4,n+1,n+1,"pair:b_cxst4");
+ memory->create(dtheta_cxst4_c,n+1,n+1,"pair:dtheta_cxst4_c");
+
+ memory->create(a_cxst5,n+1,n+1,"pair:a_cxst5");
+ memory->create(theta_cxst5_0,n+1,n+1,"pair:theta_cxst5_0");
+ memory->create(dtheta_cxst5_ast,n+1,n+1,"pair:dtheta_cxst5_ast");
+ memory->create(b_cxst5,n+1,n+1,"pair:b_cxst5");
+ memory->create(dtheta_cxst5_c,n+1,n+1,"pair:dtheta_cxst5_c");
+
+ memory->create(a_cxst6,n+1,n+1,"pair:a_cxst6");
+ memory->create(theta_cxst6_0,n+1,n+1,"pair:theta_cxst6_0");
+ memory->create(dtheta_cxst6_ast,n+1,n+1,"pair:dtheta_cxst6_ast");
+ memory->create(b_cxst6,n+1,n+1,"pair:b_cxst6");
+ memory->create(dtheta_cxst6_c,n+1,n+1,"pair:dtheta_cxst6_c");
+
+ memory->create(a_cxst3p,n+1,n+1,"pair:a_cxst3p");
+ memory->create(cosphi_cxst3p_ast,n+1,n+1,"pair:cosphi_cxst3p_ast");
+ memory->create(b_cxst3p,n+1,n+1,"pair:b_cxst3p");
+ memory->create(cosphi_cxst3p_c,n+1,n+1,"pair:cosphi_cxst3p_c");
+ memory->create(a_cxst4p,n+1,n+1,"pair:a_cxst4p");
+ memory->create(cosphi_cxst4p_ast,n+1,n+1,"pair:cosphi_cxst4p_ast");
+ memory->create(b_cxst4p,n+1,n+1,"pair:b_cxst4p");
+ memory->create(cosphi_cxst4p_c,n+1,n+1,"pair:cosphi_cxst4p_c");
+
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::coeff(int narg, char **arg)
+{
+ int count;
+
+ if (narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstack");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // cross-stacking interaction
+ count = 0;
+
+ double k_cxst_one, cut_cxst_0_one, cut_cxst_c_one, cut_cxst_lo_one, cut_cxst_hi_one;
+ double b_cxst_lo_one, b_cxst_hi_one, cut_cxst_lc_one, cut_cxst_hc_one;
+
+ double a_cxst1_one, theta_cxst1_0_one, dtheta_cxst1_ast_one;
+ double b_cxst1_one, dtheta_cxst1_c_one;
+
+ double a_cxst4_one, theta_cxst4_0_one, dtheta_cxst4_ast_one;
+ double b_cxst4_one, dtheta_cxst4_c_one;
+
+ double a_cxst5_one, theta_cxst5_0_one, dtheta_cxst5_ast_one;
+ double b_cxst5_one, dtheta_cxst5_c_one;
+
+ double a_cxst6_one, theta_cxst6_0_one, dtheta_cxst6_ast_one;
+ double b_cxst6_one, dtheta_cxst6_c_one;
+
+ double a_cxst3p_one, cosphi_cxst3p_ast_one, b_cxst3p_one, cosphi_cxst3p_c_one;
+ double a_cxst4p_one, cosphi_cxst4p_ast_one, b_cxst4p_one, cosphi_cxst4p_c_one;
+
+ k_cxst_one = force->numeric(FLERR,arg[2]);
+ cut_cxst_0_one = force->numeric(FLERR,arg[3]);
+ cut_cxst_c_one = force->numeric(FLERR,arg[4]);
+ cut_cxst_lo_one = force->numeric(FLERR,arg[5]);
+ cut_cxst_hi_one = force->numeric(FLERR,arg[6]);
+
+ a_cxst1_one = force->numeric(FLERR,arg[7]);
+ theta_cxst1_0_one = force->numeric(FLERR,arg[8]);
+ dtheta_cxst1_ast_one = force->numeric(FLERR,arg[9]);
+
+ a_cxst4_one = force->numeric(FLERR,arg[10]);
+ theta_cxst4_0_one = force->numeric(FLERR,arg[11]);
+ dtheta_cxst4_ast_one = force->numeric(FLERR,arg[12]);
+
+ a_cxst5_one = force->numeric(FLERR,arg[13]);
+ theta_cxst5_0_one = force->numeric(FLERR,arg[14]);
+ dtheta_cxst5_ast_one = force->numeric(FLERR,arg[15]);
+
+ a_cxst6_one = force->numeric(FLERR,arg[16]);
+ theta_cxst6_0_one = force->numeric(FLERR,arg[17]);
+ dtheta_cxst6_ast_one = force->numeric(FLERR,arg[18]);
+
+ a_cxst3p_one = force->numeric(FLERR,arg[19]);
+ cosphi_cxst3p_ast_one = force->numeric(FLERR,arg[20]);
+ a_cxst4p_one = force->numeric(FLERR,arg[21]);
+ cosphi_cxst4p_ast_one = force->numeric(FLERR,arg[22]);
+
+ b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/
+ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
+ k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
+
+ cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;;
+
+ b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
+ (0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
+ k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
+
+ cut_cxst_hc_one = cut_cxst_hi_one - 0.5* (cut_cxst_hi_one - cut_cxst_0_one)/b_cxst_hi_one;
+
+
+ b_cxst1_one = a_cxst1_one*a_cxst1_one*dtheta_cxst1_ast_one*dtheta_cxst1_ast_one/(1-a_cxst1_one*dtheta_cxst1_ast_one*dtheta_cxst1_ast_one);
+ dtheta_cxst1_c_one = 1/(a_cxst1_one*dtheta_cxst1_ast_one);
+
+ b_cxst4_one = a_cxst4_one*a_cxst4_one*dtheta_cxst4_ast_one*dtheta_cxst4_ast_one/(1-a_cxst4_one*dtheta_cxst4_ast_one*dtheta_cxst4_ast_one);
+ dtheta_cxst4_c_one = 1/(a_cxst4_one*dtheta_cxst4_ast_one);
+
+ b_cxst5_one = a_cxst5_one*a_cxst5_one*dtheta_cxst5_ast_one*dtheta_cxst5_ast_one/(1-a_cxst5_one*dtheta_cxst5_ast_one*dtheta_cxst5_ast_one);
+ dtheta_cxst5_c_one = 1/(a_cxst5_one*dtheta_cxst5_ast_one);
+
+ b_cxst6_one = a_cxst6_one*a_cxst6_one*dtheta_cxst6_ast_one*dtheta_cxst6_ast_one/(1-a_cxst6_one*dtheta_cxst6_ast_one*dtheta_cxst6_ast_one);
+ dtheta_cxst6_c_one = 1/(a_cxst6_one*dtheta_cxst6_ast_one);
+
+ b_cxst3p_one = a_cxst3p_one*a_cxst3p_one*cosphi_cxst3p_ast_one*cosphi_cxst3p_ast_one/(1-a_cxst3p_one*cosphi_cxst3p_ast_one*cosphi_cxst3p_ast_one);
+ cosphi_cxst3p_c_one=1/(a_cxst3p_one*cosphi_cxst3p_ast_one);
+
+ b_cxst4p_one = a_cxst4p_one*a_cxst4p_one*cosphi_cxst4p_ast_one*cosphi_cxst4p_ast_one/(1-a_cxst4p_one*cosphi_cxst4p_ast_one*cosphi_cxst4p_ast_one);
+ cosphi_cxst4p_c_one=1/(a_cxst4p_one*cosphi_cxst4p_ast_one);
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+ k_cxst[i][j] = k_cxst_one;
+ cut_cxst_0[i][j] = cut_cxst_0_one;
+ cut_cxst_c[i][j] = cut_cxst_c_one;
+ cut_cxst_lo[i][j] = cut_cxst_lo_one;
+ cut_cxst_hi[i][j] = cut_cxst_hi_one;
+ cut_cxst_lc[i][j] = cut_cxst_lc_one;
+ cut_cxst_hc[i][j] = cut_cxst_hc_one;
+ b_cxst_lo[i][j] = b_cxst_lo_one;
+ b_cxst_hi[i][j] = b_cxst_hi_one;
+
+ a_cxst1[i][j] = a_cxst1_one;
+ theta_cxst1_0[i][j] = theta_cxst1_0_one;
+ dtheta_cxst1_ast[i][j] = dtheta_cxst1_ast_one;
+ b_cxst1[i][j] = b_cxst1_one;
+ dtheta_cxst1_c[i][j] = dtheta_cxst1_c_one;
+
+ a_cxst4[i][j] = a_cxst4_one;
+ theta_cxst4_0[i][j] = theta_cxst4_0_one;
+ dtheta_cxst4_ast[i][j] = dtheta_cxst4_ast_one;
+ b_cxst4[i][j] = b_cxst4_one;
+ dtheta_cxst4_c[i][j] = dtheta_cxst4_c_one;
+
+ a_cxst5[i][j] = a_cxst5_one;
+ theta_cxst5_0[i][j] = theta_cxst5_0_one;
+ dtheta_cxst5_ast[i][j] = dtheta_cxst5_ast_one;
+ b_cxst5[i][j] = b_cxst5_one;
+ dtheta_cxst5_c[i][j] = dtheta_cxst5_c_one;
+
+ a_cxst6[i][j] = a_cxst6_one;
+ theta_cxst6_0[i][j] = theta_cxst6_0_one;
+ dtheta_cxst6_ast[i][j] = dtheta_cxst6_ast_one;
+ b_cxst6[i][j] = b_cxst6_one;
+ dtheta_cxst6_c[i][j] = dtheta_cxst6_c_one;
+
+ a_cxst3p[i][j] = a_cxst3p_one;
+ cosphi_cxst3p_ast[i][j] = cosphi_cxst3p_ast_one;
+ b_cxst3p[i][j] = b_cxst3p_one;
+ cosphi_cxst3p_c[i][j] = cosphi_cxst3p_c_one;
+
+ a_cxst4p[i][j] = a_cxst4p_one;
+ cosphi_cxst4p_ast[i][j] = cosphi_cxst4p_ast_one;
+ b_cxst4p[i][j] = b_cxst4p_one;
+ cosphi_cxst4p_c[i][j] = cosphi_cxst4p_c_one;
+
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstack");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::init_style()
+{
+ int irequest;
+
+ // request regular neighbor lists
+
+ irequest = neighbor->request(this,instance_me);
+
+}
+
+/* ----------------------------------------------------------------------
+ neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::init_list(int id, NeighList *ptr)
+{
+ if (id == 0) list = ptr;
+ if (id > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxdnaCoaxstk::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+ }
+ if (offset_flag) {
+ error->all(FLERR,"Offset not supported in oxDNA");
+ }
+
+ k_cxst[j][i] = k_cxst[i][j];
+ cut_cxst_0[j][i] = cut_cxst_0[i][j];
+ cut_cxst_c[j][i] = cut_cxst_c[i][j];
+ cut_cxst_lo[j][i] = cut_cxst_lo[i][j];
+ cut_cxst_hi[j][i] = cut_cxst_hi[i][j];
+ b_cxst_lo[j][i] = b_cxst_lo[i][j];
+ b_cxst_hi[j][i] = b_cxst_hi[i][j];
+ cut_cxst_lc[j][i] = cut_cxst_lc[i][j];
+ cut_cxst_hc[j][i] = cut_cxst_hc[i][j];
+
+ a_cxst1[j][i] = a_cxst1[i][j];
+ theta_cxst1_0[j][i] = theta_cxst1_0[i][j];
+ dtheta_cxst1_ast[j][i] = dtheta_cxst1_ast[i][j];
+ b_cxst1[j][i] = b_cxst1[i][j];
+ dtheta_cxst1_c[j][i] = dtheta_cxst1_c[i][j];
+
+ a_cxst4[j][i] = a_cxst4[i][j];
+ theta_cxst4_0[j][i] = theta_cxst4_0[i][j];
+ dtheta_cxst4_ast[j][i] = dtheta_cxst4_ast[i][j];
+ b_cxst4[j][i] = b_cxst4[i][j];
+ dtheta_cxst4_c[j][i] = dtheta_cxst4_c[i][j];
+
+ a_cxst5[j][i] = a_cxst5[i][j];
+ theta_cxst5_0[j][i] = theta_cxst5_0[i][j];
+ dtheta_cxst5_ast[j][i] = dtheta_cxst5_ast[i][j];
+ b_cxst5[j][i] = b_cxst5[i][j];
+ dtheta_cxst5_c[j][i] = dtheta_cxst5_c[i][j];
+
+ a_cxst6[j][i] = a_cxst6[i][j];
+ theta_cxst6_0[j][i] = theta_cxst6_0[i][j];
+ dtheta_cxst6_ast[j][i] = dtheta_cxst6_ast[i][j];
+ b_cxst6[j][i] = b_cxst6[i][j];
+ dtheta_cxst6_c[j][i] = dtheta_cxst6_c[i][j];
+
+ a_cxst3p[j][i] = a_cxst3p[i][j];
+ cosphi_cxst3p_ast[j][i] = cosphi_cxst3p_ast[i][j];
+ b_cxst3p[j][i] = b_cxst3p[i][j];
+ cosphi_cxst3p_c[j][i] = cosphi_cxst3p_c[i][j];
+
+ a_cxst4p[j][i] = a_cxst4p[i][j];
+ cosphi_cxst4p_ast[j][i] = cosphi_cxst4p_ast[i][j];
+ b_cxst4p[j][i] = b_cxst4p[i][j];
+ cosphi_cxst4p_c[j][i] = cosphi_cxst4p_c[i][j];
+
+ cutsq_cxst_hc[i][j] = cut_cxst_hc[i][j]*cut_cxst_hc[i][j];
+ cutsq_cxst_hc[j][i] = cutsq_cxst_hc[i][j];
+
+ // set the master list distance cutoff
+ return cut_cxst_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+
+ fwrite(&k_cxst[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_0[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_c[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_lo[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_hi[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_lc[i][j],sizeof(double),1,fp);
+ fwrite(&cut_cxst_hc[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst_lo[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst_hi[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_cxst1[i][j],sizeof(double),1,fp);
+ fwrite(&theta_cxst1_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst1[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst1_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_cxst4[i][j],sizeof(double),1,fp);
+ fwrite(&theta_cxst4_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst4[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst4_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_cxst5[i][j],sizeof(double),1,fp);
+ fwrite(&theta_cxst5_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst5[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst5_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_cxst6[i][j],sizeof(double),1,fp);
+ fwrite(&theta_cxst6_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst6[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_cxst6_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_cxst3p[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst3p[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_cxst3p_c[i][j],sizeof(double),1,fp);
+ fwrite(&a_cxst4p[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_cxst4p[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_cxst4p_c[i][j],sizeof(double),1,fp);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+
+ fread(&k_cxst[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_0[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_c[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_lo[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_hi[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_lc[i][j],sizeof(double),1,fp);
+ fread(&cut_cxst_hc[i][j],sizeof(double),1,fp);
+ fread(&b_cxst_lo[i][j],sizeof(double),1,fp);
+ fread(&b_cxst_hi[i][j],sizeof(double),1,fp);
+
+ fread(&a_cxst1[i][j],sizeof(double),1,fp);
+ fread(&theta_cxst1_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst1[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst1_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_cxst4[i][j],sizeof(double),1,fp);
+ fread(&theta_cxst4_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst4[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst4_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_cxst5[i][j],sizeof(double),1,fp);
+ fread(&theta_cxst5_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst5[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst5_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_cxst6[i][j],sizeof(double),1,fp);
+ fread(&theta_cxst6_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst6[i][j],sizeof(double),1,fp);
+ fread(&dtheta_cxst6_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_cxst3p[i][j],sizeof(double),1,fp);
+ fread(&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst3p[i][j],sizeof(double),1,fp);
+ fread(&cosphi_cxst3p_c[i][j],sizeof(double),1,fp);
+ fread(&a_cxst4p[i][j],sizeof(double),1,fp);
+ fread(&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp);
+ fread(&b_cxst4p[i][j],sizeof(double),1,fp);
+ fread(&cosphi_cxst4p_c[i][j],sizeof(double),1,fp);
+
+ }
+
+ MPI_Bcast(&k_cxst[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_lc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_cxst_hc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst_hi[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_cxst1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_cxst1_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst1_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst1_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_cxst4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_cxst4_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst4_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst4_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_cxst5[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_cxst5_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst5_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst5[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst5_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_cxst6[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_cxst6_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst6_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst6[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_cxst6_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_cxst3p[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_cxst3p_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst3p[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_cxst3p_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&a_cxst4p[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_cxst4p_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_cxst4p[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_cxst4p_c[i][j],1,MPI_DOUBLE,0,world);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::write_restart_settings(FILE *fp)
+{
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g\
+ \n",i,
+ k_cxst[i][i],cut_cxst_0[i][i],cut_cxst_c[i][i],cut_cxst_lo[i][i],cut_cxst_hi[i][i],
+ cut_cxst_lc[i][i],cut_cxst_hc[i][i],b_cxst_lo[i][i],b_cxst_hi[i][i],
+ a_cxst1[i][i],theta_cxst1_0[i][i],dtheta_cxst1_ast[i][i],b_cxst1[i][i],dtheta_cxst1_c[i][i],
+ a_cxst4[i][i],theta_cxst4_0[i][i],dtheta_cxst4_ast[i][i],b_cxst4[i][i],dtheta_cxst4_c[i][i],
+ a_cxst5[i][i],theta_cxst5_0[i][i],dtheta_cxst5_ast[i][i],b_cxst5[i][i],dtheta_cxst5_c[i][i],
+ a_cxst6[i][i],theta_cxst6_0[i][i],dtheta_cxst6_ast[i][i],b_cxst6[i][i],dtheta_cxst6_c[i][i],
+ a_cxst3p[i][i],cosphi_cxst3p_ast[i][i],b_cxst3p[i][i], cosphi_cxst3p_c[i][i],
+ a_cxst4p[i][i],cosphi_cxst4p_ast[i][i],b_cxst4p[i][i], cosphi_cxst4p_c[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaCoaxstk::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g\
+ \n",i,j,
+ k_cxst[i][j],cut_cxst_0[i][j],cut_cxst_c[i][j],cut_cxst_lo[i][j],cut_cxst_hi[i][j],
+ cut_cxst_lc[i][j],cut_cxst_hc[i][j],b_cxst_lo[i][j],b_cxst_hi[i][j],
+ a_cxst1[i][j],theta_cxst1_0[i][j],dtheta_cxst1_ast[i][j],b_cxst1[i][j],dtheta_cxst1_c[i][j],
+ a_cxst4[i][j],theta_cxst4_0[i][j],dtheta_cxst4_ast[i][j],b_cxst4[i][j],dtheta_cxst4_c[i][j],
+ a_cxst5[i][j],theta_cxst5_0[i][j],dtheta_cxst5_ast[i][j],b_cxst5[i][j],dtheta_cxst5_c[i][j],
+ a_cxst6[i][j],theta_cxst6_0[i][j],dtheta_cxst6_ast[i][j],b_cxst6[i][j],dtheta_cxst6_c[i][j],
+ a_cxst3p[i][j],cosphi_cxst3p_ast[i][j],b_cxst3p[i][j],cosphi_cxst3p_c[i][j],
+ a_cxst4p[i][j],cosphi_cxst4p_ast[i][j],b_cxst4p[i][j],cosphi_cxst4p_c[i][j]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxdnaCoaxstk::extract(const char *str, int &dim)
+{
+ dim = 2;
+
+ if (strcmp(str,"k_cxst") == 0) return (void *) k_cxst;
+ if (strcmp(str,"cut_cxst_0") == 0) return (void *) cut_cxst_0;
+ if (strcmp(str,"cut_cxst_c") == 0) return (void *) cut_cxst_c;
+ if (strcmp(str,"cut_cxst_lo") == 0) return (void *) cut_cxst_lo;
+ if (strcmp(str,"cut_cxst_hi") == 0) return (void *) cut_cxst_hi;
+ if (strcmp(str,"cut_cxst_lc") == 0) return (void *) cut_cxst_lc;
+ if (strcmp(str,"cut_cxst_hc") == 0) return (void *) cut_cxst_hc;
+ if (strcmp(str,"b_cxst_lo") == 0) return (void *) b_cxst_lo;
+ if (strcmp(str,"b_cxst_hi") == 0) return (void *) b_cxst_hi;
+
+ if (strcmp(str,"a_cxst1") == 0) return (void *) a_cxst1;
+ if (strcmp(str,"theta_cxst1_0") == 0) return (void *) theta_cxst1_0;
+ if (strcmp(str,"dtheta_cxst1_ast") == 0) return (void *) dtheta_cxst1_ast;
+ if (strcmp(str,"b_cxst1") == 0) return (void *) b_cxst1;
+ if (strcmp(str,"dtheta_cxst1_c") == 0) return (void *) dtheta_cxst1_c;
+
+ if (strcmp(str,"a_cxst4") == 0) return (void *) a_cxst4;
+ if (strcmp(str,"theta_cxst4_0") == 0) return (void *) theta_cxst4_0;
+ if (strcmp(str,"dtheta_cxst4_ast") == 0) return (void *) dtheta_cxst4_ast;
+ if (strcmp(str,"b_cxst4") == 0) return (void *) b_cxst4;
+ if (strcmp(str,"dtheta_cxst4_c") == 0) return (void *) dtheta_cxst4_c;
+
+ if (strcmp(str,"a_cxst5") == 0) return (void *) a_cxst5;
+ if (strcmp(str,"theta_cxst5_0") == 0) return (void *) theta_cxst5_0;
+ if (strcmp(str,"dtheta_cxst5_ast") == 0) return (void *) dtheta_cxst5_ast;
+ if (strcmp(str,"b_cxst5") == 0) return (void *) b_cxst5;
+ if (strcmp(str,"dtheta_cxst5_c") == 0) return (void *) dtheta_cxst5_c;
+
+ if (strcmp(str,"a_cxst6") == 0) return (void *) a_cxst6;
+ if (strcmp(str,"theta_cxst6_0") == 0) return (void *) theta_cxst6_0;
+ if (strcmp(str,"dtheta_cxst6_ast") == 0) return (void *) dtheta_cxst6_ast;
+ if (strcmp(str,"b_cxst6") == 0) return (void *) b_cxst6;
+ if (strcmp(str,"dtheta_cxst6_c") == 0) return (void *) dtheta_cxst6_c;
+
+ if (strcmp(str,"a_cxst3p") == 0) return (void *) a_cxst3p;
+ if (strcmp(str,"cosphi_cxst3p_ast") == 0) return (void *) cosphi_cxst3p_ast;
+ if (strcmp(str,"b_cxst3p") == 0) return (void *) b_cxst3p;
+ if (strcmp(str,"cosphi_cxst3p_c") == 0) return (void *) cosphi_cxst3p_c;
+
+ if (strcmp(str,"a_cxst4p") == 0) return (void *) a_cxst4p;
+ if (strcmp(str,"cosphi_cxst4p_ast") == 0) return (void *) cosphi_cxst4p_ast;
+ if (strcmp(str,"b_cxst4p") == 0) return (void *) b_cxst4p;
+ if (strcmp(str,"cosphi_cxst4p_c") == 0) return (void *) cosphi_cxst4p_c;
+
+ return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h
new file mode 100644
index 0000000000000000000000000000000000000000..ef5df70bc5ce0e5d756b9a7aea9dca9dad73a2ce
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h
@@ -0,0 +1,89 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxdna_coaxstk,PairOxdnaCoaxstk)
+
+#else
+
+#ifndef LMP_PAIR_OXDNA_COAXSTK_H
+#define LMP_PAIR_OXDNA_COAXSTK_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxdnaCoaxstk : public Pair {
+ public:
+ PairOxdnaCoaxstk(class LAMMPS *);
+ virtual ~PairOxdnaCoaxstk();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void init_list(int, class NeighList *);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ void *extract(const char *, int &);
+
+ protected:
+ // coaxial stacking interaction
+ double **k_cxst, **cut_cxst_0, **cut_cxst_c, **cut_cxst_lo, **cut_cxst_hi;
+ double **cut_cxst_lc, **cut_cxst_hc, **b_cxst_lo, **b_cxst_hi;
+ double **cutsq_cxst_hc;
+
+ double **a_cxst1, **theta_cxst1_0, **dtheta_cxst1_ast;
+ double **b_cxst1, **dtheta_cxst1_c;
+
+ double **a_cxst4, **theta_cxst4_0, **dtheta_cxst4_ast;
+ double **b_cxst4, **dtheta_cxst4_c;
+
+ double **a_cxst5, **theta_cxst5_0, **dtheta_cxst5_ast;
+ double **b_cxst5, **dtheta_cxst5_c;
+
+ double **a_cxst6, **theta_cxst6_0, **dtheta_cxst6_ast;
+ double **b_cxst6, **dtheta_cxst6_c;
+
+ double **a_cxst3p, **cosphi_cxst3p_ast, **b_cxst3p, **cosphi_cxst3p_c;
+ double **a_cxst4p, **cosphi_cxst4p_ast, **b_cxst4p, **cosphi_cxst4p_c;
+
+ virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..051d2fc0a0488a9a6be9ffe3d83ee63c13716eb6
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_excv.cpp
@@ -0,0 +1,840 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_oxdna_excv.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaExcv::PairOxdnaExcv(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaExcv::~PairOxdnaExcv()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(epsilon_ss);
+ memory->destroy(sigma_ss);
+ memory->destroy(cut_ss_ast);
+ memory->destroy(b_ss);
+ memory->destroy(cut_ss_c);
+ memory->destroy(lj1_ss);
+ memory->destroy(lj2_ss);
+ memory->destroy(cutsq_ss_ast);
+ memory->destroy(cutsq_ss_c);
+
+ memory->destroy(epsilon_sb);
+ memory->destroy(sigma_sb);
+ memory->destroy(cut_sb_ast);
+ memory->destroy(b_sb);
+ memory->destroy(cut_sb_c);
+ memory->destroy(lj1_sb);
+ memory->destroy(lj2_sb);
+ memory->destroy(cutsq_sb_ast);
+ memory->destroy(cutsq_sb_c);
+
+ memory->destroy(epsilon_bb);
+ memory->destroy(sigma_bb);
+ memory->destroy(cut_bb_ast);
+ memory->destroy(b_bb);
+ memory->destroy(cut_bb_c);
+ memory->destroy(lj1_bb);
+ memory->destroy(lj2_bb);
+ memory->destroy(cutsq_bb_ast);
+ memory->destroy(cutsq_bb_c);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA pair interactions
+ s=sugar-phosphate backbone site, b=base site, st=stacking site
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::compute(int eflag, int vflag)
+{
+
+ double delf[3],delta[3],deltb[3]; // force, torque increment;
+ double evdwl,fpair,factor_lj;
+ double rtmp_s[3],rtmp_b[3];
+ double delr_ss[3],rsq_ss,delr_sb[3],rsq_sb;
+ double delr_bs[3],rsq_bs,delr_bb[3],rsq_bb;
+
+ // distances COM-backbone site, COM-base site
+ double d_cs=-0.24, d_cb=0.56;
+ // vectors COM-backbone site, COM-base site in lab frame
+ double ra_cs[3],ra_cb[3];
+ double rb_cs[3],rb_cb[3];
+
+ // quaternions and Cartesian unit vectors in lab frame
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+ double *special_lj = force->special_lj;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+ int *type = atom->type;
+
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ int *alist,*blist,*numneigh,**firstneigh;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int a,b,ia,ib,anum,bnum,atype,btype;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ anum = list->inum;
+ alist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over pair interaction neighbours of my atoms
+
+ for (ia = 0; ia < anum; ia++) {
+
+ a = alist[ia];
+ atype = type[a];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+
+ // position of backbone site a
+ ra_cs[0] = d_cs*ax[0];
+ ra_cs[1] = d_cs*ax[1];
+ ra_cs[2] = d_cs*ax[2];
+ rtmp_s[0] = x[a][0] + ra_cs[0];
+ rtmp_s[1] = x[a][1] + ra_cs[1];
+ rtmp_s[2] = x[a][2] + ra_cs[2];
+
+ // position of base site a
+ ra_cb[0] = d_cb*ax[0];
+ ra_cb[1] = d_cb*ax[1];
+ ra_cb[2] = d_cb*ax[2];
+ rtmp_b[0] = x[a][0] + ra_cb[0];
+ rtmp_b[1] = x[a][1] + ra_cb[1];
+ rtmp_b[2] = x[a][2] + ra_cb[2];
+
+ blist = firstneigh[a];
+ bnum = numneigh[a];
+
+ for (ib = 0; ib < bnum; ib++) {
+
+ b = blist[ib];
+ factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours
+ b &= NEIGHMASK;
+
+ btype = type[b];
+
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ rb_cs[0] = d_cs*bx[0];
+ rb_cs[1] = d_cs*bx[1];
+ rb_cs[2] = d_cs*bx[2];
+ rb_cb[0] = d_cb*bx[0];
+ rb_cb[1] = d_cb*bx[1];
+ rb_cb[2] = d_cb*bx[2];
+
+ // vector backbone site b to a
+ delr_ss[0] = rtmp_s[0] - (x[b][0] + rb_cs[0]);
+ delr_ss[1] = rtmp_s[1] - (x[b][1] + rb_cs[1]);
+ delr_ss[2] = rtmp_s[2] - (x[b][2] + rb_cs[2]);
+ rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2];
+
+ // vector base site b to backbone site a
+ delr_sb[0] = rtmp_s[0] - (x[b][0] + rb_cb[0]);
+ delr_sb[1] = rtmp_s[1] - (x[b][1] + rb_cb[1]);
+ delr_sb[2] = rtmp_s[2] - (x[b][2] + rb_cb[2]);
+ rsq_sb = delr_sb[0]*delr_sb[0] + delr_sb[1]*delr_sb[1] + delr_sb[2]*delr_sb[2];
+
+ // vector backbone site b to base site a
+ delr_bs[0] = rtmp_b[0] - (x[b][0] + rb_cs[0]);
+ delr_bs[1] = rtmp_b[1] - (x[b][1] + rb_cs[1]);
+ delr_bs[2] = rtmp_b[2] - (x[b][2] + rb_cs[2]);
+ rsq_bs = delr_bs[0]*delr_bs[0] + delr_bs[1]*delr_bs[1] + delr_bs[2]*delr_bs[2];
+
+ // vector base site b to a
+ delr_bb[0] = rtmp_b[0] - (x[b][0] + rb_cb[0]);
+ delr_bb[1] = rtmp_b[1] - (x[b][1] + rb_cb[1]);
+ delr_bb[2] = rtmp_b[2] - (x[b][2] + rb_cb[2]);
+ rsq_bb = delr_bb[0]*delr_bb[0] + delr_bb[1]*delr_bb[1] + delr_bb[2]*delr_bb[2];
+
+ // excluded volume interaction
+
+ // backbone-backbone
+ if (rsq_ss < cutsq_ss_c[atype][btype]) {
+
+ evdwl = F3(rsq_ss,cutsq_ss_ast[atype][btype],cut_ss_c[atype][btype],lj1_ss[atype][btype],
+ lj2_ss[atype][btype],epsilon_ss[atype][btype],b_ss[atype][btype],fpair);
+
+ // knock out nearest-neighbour interaction between ss
+ fpair *= factor_lj;
+ evdwl *= factor_lj;
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,
+ evdwl,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]);
+
+ delf[0] = delr_ss[0]*fpair;
+ delf[1] = delr_ss[1]*fpair;
+ delf[2] = delr_ss[2]*fpair;
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cs,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cs,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+
+
+ // backbone-base
+ if (rsq_sb < cutsq_sb_c[atype][btype]) {
+
+ evdwl = F3(rsq_sb,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype],
+ lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair);
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,
+ evdwl,0.0,fpair,delr_sb[0],delr_sb[1],delr_sb[2]);
+
+ delf[0] = delr_sb[0]*fpair;
+ delf[1] = delr_sb[1]*fpair;
+ delf[2] = delr_sb[2]*fpair;
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cs,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cb,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+
+ // base-backbone
+ if (rsq_bs < cutsq_sb_c[atype][btype]) {
+
+ evdwl = F3(rsq_bs,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype],
+ lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair);
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,
+ evdwl,0.0,fpair,delr_bs[0],delr_bs[1],delr_bs[2]);
+
+ delf[0] = delr_bs[0]*fpair;
+ delf[1] = delr_bs[1]*fpair;
+ delf[2] = delr_bs[2]*fpair;
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cb,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cs,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+
+ // base-base
+ if (rsq_bb < cutsq_bb_c[atype][btype]) {
+
+ evdwl = F3(rsq_bb,cutsq_bb_ast[atype][btype],cut_bb_c[atype][btype],lj1_bb[atype][btype],
+ lj2_bb[atype][btype],epsilon_bb[atype][btype],b_bb[atype][btype],fpair);
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,
+ evdwl,0.0,fpair,delr_bb[0],delr_bb[1],delr_bb[2]);
+
+ delf[0] = delr_bb[0]*fpair;
+ delf[1] = delr_bb[1]*fpair;
+ delf[2] = delr_bb[2]*fpair;
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cb,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cb,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+ // end excluded volume interaction
+
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(epsilon_ss,n+1,n+1,"pair:epsilon_ss");
+ memory->create(sigma_ss,n+1,n+1,"pair:sigma_ss");
+ memory->create(cut_ss_ast,n+1,n+1,"pair:cut_ss_ast");
+ memory->create(b_ss,n+1,n+1,"pair:b_ss");
+ memory->create(cut_ss_c,n+1,n+1,"pair:cut_ss_c");
+ memory->create(lj1_ss,n+1,n+1,"pair:lj1_ss");
+ memory->create(lj2_ss,n+1,n+1,"pair:lj2_ss");
+ memory->create(cutsq_ss_ast,n+1,n+1,"pair:cutsq_ss_ast");
+ memory->create(cutsq_ss_c,n+1,n+1,"pair:cutsq_ss_c");
+
+ memory->create(epsilon_sb,n+1,n+1,"pair:epsilon_sb");
+ memory->create(sigma_sb,n+1,n+1,"pair:sigma_sb");
+ memory->create(cut_sb_ast,n+1,n+1,"pair:cut_sb_ast");
+ memory->create(b_sb,n+1,n+1,"pair:b_sb");
+ memory->create(cut_sb_c,n+1,n+1,"pair:cut_sb_c");
+ memory->create(lj1_sb,n+1,n+1,"pair:lj1_sb");
+ memory->create(lj2_sb,n+1,n+1,"pair:lj2_sb");
+ memory->create(cutsq_sb_ast,n+1,n+1,"pair:cutsq_sb_ast");
+ memory->create(cutsq_sb_c,n+1,n+1,"pair:cutsq_sb_c");
+
+ memory->create(epsilon_bb,n+1,n+1,"pair:epsilon_bb");
+ memory->create(sigma_bb,n+1,n+1,"pair:sigma_bb");
+ memory->create(cut_bb_ast,n+1,n+1,"pair:cut_bb_ast");
+ memory->create(b_bb,n+1,n+1,"pair:b_bb");
+ memory->create(cut_bb_c,n+1,n+1,"pair:cut_bb_c");
+ memory->create(lj1_bb,n+1,n+1,"pair:lj1_bb");
+ memory->create(lj2_bb,n+1,n+1,"pair:lj2_bb");
+ memory->create(cutsq_bb_ast,n+1,n+1,"pair:cutsq_bb_ast");
+ memory->create(cutsq_bb_c,n+1,n+1,"pair:cutsq_bb_c");
+
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::coeff(int narg, char **arg)
+{
+ int count;
+
+ if (narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ count = 0;
+
+ double epsilon_ss_one, sigma_ss_one;
+ double cut_ss_ast_one, cut_ss_c_one, b_ss_one;
+
+ double epsilon_sb_one, sigma_sb_one;
+ double cut_sb_ast_one, cut_sb_c_one, b_sb_one;
+
+ double epsilon_bb_one, sigma_bb_one;
+ double cut_bb_ast_one, cut_bb_c_one, b_bb_one;
+
+ // Excluded volume interaction
+ // LJ parameters
+ epsilon_ss_one = force->numeric(FLERR,arg[2]);
+ sigma_ss_one = force->numeric(FLERR,arg[3]);
+ cut_ss_ast_one = force->numeric(FLERR,arg[4]);
+
+ // smoothing - determined through continuity and differentiability
+ b_ss_one = 4.0/sigma_ss_one
+ *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13))
+ *4.0/sigma_ss_one*(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13))
+ /4.0/(4.0*(pow(sigma_ss_one/cut_ss_ast_one,12)-pow(sigma_ss_one/cut_ss_ast_one,6)));
+
+ cut_ss_c_one = cut_ss_ast_one
+ - 2.0*4.0*(pow(sigma_ss_one/cut_ss_ast_one,12)-pow(sigma_ss_one/cut_ss_ast_one,6))
+ /(4.0/sigma_ss_one*(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)));
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ epsilon_ss[i][j] = epsilon_ss_one;
+ sigma_ss[i][j] = sigma_ss_one;
+ cut_ss_ast[i][j] = cut_ss_ast_one;
+ b_ss[i][j] = b_ss_one;
+ cut_ss_c[i][j] = cut_ss_c_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv");
+
+ count = 0;
+
+ // LJ parameters
+ epsilon_sb_one = force->numeric(FLERR,arg[5]);
+ sigma_sb_one = force->numeric(FLERR,arg[6]);
+ cut_sb_ast_one = force->numeric(FLERR,arg[7]);
+
+ // smoothing - determined through continuity and differentiability
+ b_sb_one = 4.0/sigma_sb_one
+ *(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13))
+ *4.0/sigma_sb_one*(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13))
+ /4.0/(4.0*(pow(sigma_sb_one/cut_sb_ast_one,12)-pow(sigma_sb_one/cut_sb_ast_one,6)));
+
+ cut_sb_c_one = cut_sb_ast_one
+ - 2.0*4.0*(pow(sigma_sb_one/cut_sb_ast_one,12)-pow(sigma_sb_one/cut_sb_ast_one,6))
+ /(4.0/sigma_sb_one*(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)));
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ epsilon_sb[i][j] = epsilon_sb_one;
+ sigma_sb[i][j] = sigma_sb_one;
+ cut_sb_ast[i][j] = cut_sb_ast_one;
+ b_sb[i][j] = b_sb_one;
+ cut_sb_c[i][j] = cut_sb_c_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv");
+
+ count = 0;
+
+ // LJ parameters
+ epsilon_bb_one = force->numeric(FLERR,arg[8]);
+ sigma_bb_one = force->numeric(FLERR,arg[9]);
+ cut_bb_ast_one = force->numeric(FLERR,arg[10]);
+
+ // smoothing - determined through continuity and differentiability
+ b_bb_one = 4.0/sigma_bb_one
+ *(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13))
+ *4.0/sigma_bb_one*(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13))
+ /4.0/(4.0*(pow(sigma_bb_one/cut_bb_ast_one,12)-pow(sigma_bb_one/cut_bb_ast_one,6)));
+
+ cut_bb_c_one = cut_bb_ast_one
+ - 2.0*4.0*(pow(sigma_bb_one/cut_bb_ast_one,12)-pow(sigma_bb_one/cut_bb_ast_one,6))
+ /(4.0/sigma_bb_one*(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)));
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ epsilon_bb[i][j] = epsilon_bb_one;
+ sigma_bb[i][j] = sigma_bb_one;
+ cut_bb_ast[i][j] = cut_bb_ast_one;
+ b_bb[i][j] = b_bb_one;
+ cut_bb_c[i][j] = cut_bb_c_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::init_style()
+{
+ int irequest;
+
+ // request regular neighbor lists
+
+ irequest = neighbor->request(this,instance_me);
+
+}
+
+/* ----------------------------------------------------------------------
+ neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::init_list(int id, NeighList *ptr)
+{
+ if (id == 0) list = ptr;
+ if (id > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxdnaExcv::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+ }
+ if (offset_flag) {
+ error->all(FLERR,"Offset not supported in oxDNA");
+ }
+
+ epsilon_ss[j][i] = epsilon_ss[i][j];
+ sigma_ss[j][i] = sigma_ss[i][j];
+ cut_ss_ast[j][i] = cut_ss_ast[i][j];
+ cut_ss_c[j][i] = cut_ss_c[i][j];
+ b_ss[j][i] = b_ss[i][j];
+
+ epsilon_sb[j][i] = epsilon_sb[i][j];
+ sigma_sb[j][i] = sigma_sb[i][j];
+ cut_sb_ast[j][i] = cut_sb_ast[i][j];
+ cut_sb_c[j][i] = cut_sb_c[i][j];
+ b_sb[j][i] = b_sb[i][j];
+
+ epsilon_bb[j][i] = epsilon_bb[i][j];
+ sigma_bb[j][i] = sigma_bb[i][j];
+ cut_bb_ast[j][i] = cut_bb_ast[i][j];
+ cut_bb_c[j][i] = cut_bb_c[i][j];
+ b_bb[j][i] = b_bb[i][j];
+
+ // excluded volume auxiliary parameters
+
+ lj1_ss[i][j] = 4.0 * epsilon_ss[i][j] * pow(sigma_ss[i][j],12.0);
+ lj2_ss[i][j] = 4.0 * epsilon_ss[i][j] * pow(sigma_ss[i][j],6.0);
+
+ lj1_sb[i][j] = 4.0 * epsilon_sb[i][j] * pow(sigma_sb[i][j],12.0);
+ lj2_sb[i][j] = 4.0 * epsilon_sb[i][j] * pow(sigma_sb[i][j],6.0);
+
+ lj1_bb[i][j] = 4.0 * epsilon_bb[i][j] * pow(sigma_bb[i][j],12.0);
+ lj2_bb[i][j] = 4.0 * epsilon_bb[i][j] * pow(sigma_bb[i][j],6.0);
+
+ lj1_ss[j][i] = lj1_ss[i][j];
+ lj2_ss[j][i] = lj2_ss[i][j];
+
+ lj1_sb[j][i] = lj1_sb[i][j];
+ lj2_sb[j][i] = lj2_sb[i][j];
+
+ lj1_bb[j][i] = lj1_bb[i][j];
+ lj2_bb[j][i] = lj2_bb[i][j];
+
+ cutsq_ss_ast[i][j] = cut_ss_ast[i][j]*cut_ss_ast[i][j];
+ cutsq_ss_c[i][j] = cut_ss_c[i][j]*cut_ss_c[i][j];
+
+ cutsq_sb_ast[i][j] = cut_sb_ast[i][j]*cut_sb_ast[i][j];
+ cutsq_sb_c[i][j] = cut_sb_c[i][j]*cut_sb_c[i][j];
+
+ cutsq_bb_ast[i][j] = cut_bb_ast[i][j]*cut_bb_ast[i][j];
+ cutsq_bb_c[i][j] = cut_bb_c[i][j]*cut_bb_c[i][j];
+
+ cutsq_ss_ast[j][i] = cutsq_ss_ast[i][j];
+ cutsq_ss_c[j][i] = cutsq_ss_c[i][j];
+
+ cutsq_sb_ast[j][i] = cutsq_sb_ast[i][j];
+ cutsq_sb_c[j][i] = cutsq_sb_c[i][j];
+
+ cutsq_bb_ast[j][i] = cutsq_bb_ast[i][j];
+ cutsq_bb_c[j][i] = cutsq_bb_c[i][j];
+
+ // set the master list distance cutoff
+ return cut_ss_ast[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+
+ fwrite(&epsilon_ss[i][j],sizeof(double),1,fp);
+ fwrite(&sigma_ss[i][j],sizeof(double),1,fp);
+ fwrite(&cut_ss_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_ss[i][j],sizeof(double),1,fp);
+ fwrite(&cut_ss_c[i][j],sizeof(double),1,fp);
+ fwrite(&epsilon_sb[i][j],sizeof(double),1,fp);
+ fwrite(&sigma_sb[i][j],sizeof(double),1,fp);
+ fwrite(&cut_sb_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_sb[i][j],sizeof(double),1,fp);
+ fwrite(&cut_sb_c[i][j],sizeof(double),1,fp);
+ fwrite(&epsilon_bb[i][j],sizeof(double),1,fp);
+ fwrite(&sigma_bb[i][j],sizeof(double),1,fp);
+ fwrite(&cut_bb_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_bb[i][j],sizeof(double),1,fp);
+ fwrite(&cut_bb_c[i][j],sizeof(double),1,fp);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+
+ fread(&epsilon_ss[i][j],sizeof(double),1,fp);
+ fread(&sigma_ss[i][j],sizeof(double),1,fp);
+ fread(&cut_ss_ast[i][j],sizeof(double),1,fp);
+ fread(&b_ss[i][j],sizeof(double),1,fp);
+ fread(&cut_ss_c[i][j],sizeof(double),1,fp);
+ fread(&epsilon_sb[i][j],sizeof(double),1,fp);
+ fread(&sigma_sb[i][j],sizeof(double),1,fp);
+ fread(&cut_sb_ast[i][j],sizeof(double),1,fp);
+ fread(&b_sb[i][j],sizeof(double),1,fp);
+ fread(&cut_sb_c[i][j],sizeof(double),1,fp);
+ fread(&epsilon_bb[i][j],sizeof(double),1,fp);
+ fread(&sigma_bb[i][j],sizeof(double),1,fp);
+ fread(&cut_bb_ast[i][j],sizeof(double),1,fp);
+ fread(&b_bb[i][j],sizeof(double),1,fp);
+ fread(&cut_bb_c[i][j],sizeof(double),1,fp);
+
+ }
+
+ MPI_Bcast(&epsilon_ss[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&sigma_ss[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_ss_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_ss[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_ss_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&epsilon_sb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&sigma_sb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_sb_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_sb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_sb_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&epsilon_bb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&sigma_bb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_bb_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_bb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_bb_c[i][j],1,MPI_DOUBLE,0,world);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::write_restart_settings(FILE *fp)
+{
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,
+ epsilon_ss[i][i],sigma_ss[i][i],cut_ss_ast[i][i],b_ss[i][i],cut_ss_c[i][i],
+ epsilon_sb[i][i],sigma_sb[i][i],cut_sb_ast[i][i],b_sb[i][i],cut_sb_c[i][i],
+ epsilon_bb[i][i],sigma_bb[i][i],cut_bb_ast[i][i],b_bb[i][i],cut_bb_c[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaExcv::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,j,
+ epsilon_ss[i][j],sigma_ss[i][j],cut_ss_ast[i][j],b_ss[i][j],cut_ss_c[i][j],
+ epsilon_sb[i][j],sigma_sb[i][j],cut_sb_ast[i][j],b_sb[i][j],cut_sb_c[i][j],
+ epsilon_bb[i][j],sigma_bb[i][j],cut_bb_ast[i][j],b_bb[i][j],cut_bb_c[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxdnaExcv::extract(const char *str, int &dim)
+{
+ dim = 2;
+
+ if (strcmp(str,"epsilon_ss") == 0) return (void *) epsilon_ss;
+ if (strcmp(str,"sigma_ss") == 0) return (void *) sigma_ss;
+ if (strcmp(str,"cut_ss_ast") == 0) return (void *) cut_ss_ast;
+ if (strcmp(str,"b_ss") == 0) return (void *) b_ss;
+ if (strcmp(str,"cut_ss_c") == 0) return (void *) cut_ss_c;
+ if (strcmp(str,"epsilon_sb") == 0) return (void *) epsilon_sb;
+ if (strcmp(str,"sigma_sb") == 0) return (void *) sigma_sb;
+ if (strcmp(str,"cut_sb_ast") == 0) return (void *) cut_sb_ast;
+ if (strcmp(str,"b_sb") == 0) return (void *) b_sb;
+ if (strcmp(str,"cut_sb_c") == 0) return (void *) cut_sb_c;
+ if (strcmp(str,"epsilon_bb") == 0) return (void *) epsilon_bb;
+ if (strcmp(str,"sigma_bb") == 0) return (void *) sigma_bb;
+ if (strcmp(str,"cut_bb_ast") == 0) return (void *) cut_bb_ast;
+ if (strcmp(str,"b_bb") == 0) return (void *) b_bb;
+ if (strcmp(str,"cut_bb_c") == 0) return (void *) cut_bb_c;
+
+ return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h
new file mode 100644
index 0000000000000000000000000000000000000000..596a9846add21536c04fe2bf5d3ba8318e713bcd
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_excv.h
@@ -0,0 +1,80 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxdna_excv,PairOxdnaExcv)
+
+#else
+
+#ifndef LMP_PAIR_OXDNA_EXCV_H
+#define LMP_PAIR_OXDNA_EXCV_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxdnaExcv : public Pair {
+ public:
+ PairOxdnaExcv(class LAMMPS *);
+ virtual ~PairOxdnaExcv();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void init_list(int, class NeighList *);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ void *extract(const char *, int &);
+
+ protected:
+ // s=sugar-phosphate backbone site, b=base site, st=stacking site
+
+ // excluded volume interaction
+ double **epsilon_ss, **sigma_ss, **cut_ss_ast, **cutsq_ss_ast;
+ double **lj1_ss, **lj2_ss, **b_ss, **cut_ss_c, **cutsq_ss_c;
+ double **epsilon_sb, **sigma_sb, **cut_sb_ast, **cutsq_sb_ast;
+ double **lj1_sb, **lj2_sb, **b_sb, **cut_sb_c, **cutsq_sb_c;
+ double **epsilon_bb, **sigma_bb, **cut_bb_ast, **cutsq_bb_ast;
+ double **lj1_bb, **lj2_bb, **b_bb, **cut_bb_c, **cutsq_bb_c;
+
+ virtual void allocate();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..e87a341a25110d435c7e5d305f9fee483526adc7
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -0,0 +1,1199 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_oxdna_hbond.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaHbond::~PairOxdnaHbond()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(epsilon_hb);
+ memory->destroy(a_hb);
+ memory->destroy(cut_hb_0);
+ memory->destroy(cut_hb_c);
+ memory->destroy(cut_hb_lo);
+ memory->destroy(cut_hb_hi);
+ memory->destroy(cut_hb_lc);
+ memory->destroy(cut_hb_hc);
+ memory->destroy(b_hb_lo);
+ memory->destroy(b_hb_hi);
+ memory->destroy(shift_hb);
+
+ memory->destroy(a_hb1);
+ memory->destroy(theta_hb1_0);
+ memory->destroy(dtheta_hb1_ast);
+ memory->destroy(b_hb1);
+ memory->destroy(dtheta_hb1_c);
+
+ memory->destroy(a_hb2);
+ memory->destroy(theta_hb2_0);
+ memory->destroy(dtheta_hb2_ast);
+ memory->destroy(b_hb2);
+ memory->destroy(dtheta_hb2_c);
+
+ memory->destroy(a_hb3);
+ memory->destroy(theta_hb3_0);
+ memory->destroy(dtheta_hb3_ast);
+ memory->destroy(b_hb3);
+ memory->destroy(dtheta_hb3_c);
+
+ memory->destroy(a_hb4);
+ memory->destroy(theta_hb4_0);
+ memory->destroy(dtheta_hb4_ast);
+ memory->destroy(b_hb4);
+ memory->destroy(dtheta_hb4_c);
+
+ memory->destroy(a_hb7);
+ memory->destroy(theta_hb7_0);
+ memory->destroy(dtheta_hb7_ast);
+ memory->destroy(b_hb7);
+ memory->destroy(dtheta_hb7_c);
+
+ memory->destroy(a_hb8);
+ memory->destroy(theta_hb8_0);
+ memory->destroy(dtheta_hb8_ast);
+ memory->destroy(b_hb8);
+ memory->destroy(dtheta_hb8_c);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA pair interactions
+ hb=hydrogen bonding site
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::compute(int eflag, int vflag)
+{
+
+ double delf[3],delta[3],deltb[3]; // force, torque increment;
+ double evdwl,fpair,finc,tpair,factor_lj;
+ double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb;
+ double theta1,t1dir[3],cost1;
+ double theta2,t2dir[3],cost2;
+ double theta3,t3dir[3],cost3;
+ double theta4,t4dir[3],cost4;
+ double theta7,t7dir[3],cost7;
+ double theta8,t8dir[3],cost8;
+
+ // distance COM-hbonding site
+ double d_chb=0.56;
+ // vectors COM-h-bonding site in lab frame
+ double ra_chb[3],rb_chb[3];
+
+ // quaternions and Cartesian unit vectors in lab frame
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+ int *type = atom->type;
+
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ int *alist,*blist,*numneigh,**firstneigh;
+ double *special_lj = force->special_lj;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int a,b,ia,ib,anum,bnum,atype,btype;
+
+ double f1,f4t1,f4t4,f4t2,f4t3,f4t7,f4t8;
+ double df1,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ anum = list->inum;
+ alist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over pair interaction neighbours of my atoms
+
+ for (ia = 0; ia < anum; ia++) {
+
+ a = alist[ia];
+ atype = type[a];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+
+ ra_chb[0] = d_chb*ax[0];
+ ra_chb[1] = d_chb*ax[1];
+ ra_chb[2] = d_chb*ax[2];
+
+ blist = firstneigh[a];
+ bnum = numneigh[a];
+
+ for (ib = 0; ib < bnum; ib++) {
+
+ b = blist[ib];
+ factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours
+ b &= NEIGHMASK;
+
+ btype = type[b];
+
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ rb_chb[0] = d_chb*bx[0];
+ rb_chb[1] = d_chb*bx[1];
+ rb_chb[2] = d_chb*bx[2];
+
+ // vector h-bonding site b to a
+ delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0];
+ delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1];
+ delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2];
+
+ rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2];
+ r_hb = sqrt(rsq_hb);
+ rinv_hb = 1.0/r_hb;
+
+ delr_hb_norm[0] = delr_hb[0] * rinv_hb;
+ delr_hb_norm[1] = delr_hb[1] * rinv_hb;
+ delr_hb_norm[2] = delr_hb[2] * rinv_hb;
+
+ f1 = F1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype],
+ cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype],
+ b_hb_lo[atype][btype], b_hb_hi[atype][btype], shift_hb[atype][btype]);
+
+ // early rejection criterium
+ if (f1) {
+
+ cost1 = -1.0*MathExtra::dot3(ax,bx);
+ if (cost1 > 1.0) cost1 = 1.0;
+ if (cost1 < -1.0) cost1 = -1.0;
+ theta1 = acos(cost1);
+
+ f4t1 = F4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype],
+ b_hb1[atype][btype], dtheta_hb1_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t1) {
+
+ cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm);
+ if (cost2 > 1.0) cost2 = 1.0;
+ if (cost2 < -1.0) cost2 = -1.0;
+ theta2 = acos(cost2);
+
+ f4t2 = F4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype],
+ b_hb2[atype][btype], dtheta_hb2_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t2) {
+
+ cost3 = MathExtra::dot3(bx,delr_hb_norm);
+ if (cost3 > 1.0) cost3 = 1.0;
+ if (cost3 < -1.0) cost3 = -1.0;
+ theta3 = acos(cost3);
+
+ f4t3 = F4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype],
+ b_hb3[atype][btype], dtheta_hb3_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t3) {
+
+ cost4 = MathExtra::dot3(az,bz);
+ if (cost4 > 1.0) cost4 = 1.0;
+ if (cost4 < -1.0) cost4 = -1.0;
+ theta4 = acos(cost4);
+
+ f4t4 = F4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype],
+ b_hb4[atype][btype], dtheta_hb4_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t4) {
+
+ cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm);
+ if (cost7 > 1.0) cost7 = 1.0;
+ if (cost7 < -1.0) cost7 = -1.0;
+ theta7 = acos(cost7);
+
+ f4t7 = F4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype],
+ b_hb7[atype][btype], dtheta_hb7_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t7) {
+
+ cost8 = MathExtra::dot3(bz,delr_hb_norm);
+ if (cost8 > 1.0) cost8 = 1.0;
+ if (cost8 < -1.0) cost8 = -1.0;
+ theta8 = acos(cost8);
+
+ f4t8 = F4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype],
+ b_hb8[atype][btype], dtheta_hb8_c[atype][btype]);
+
+ evdwl = f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+
+ // early rejection criterium
+ if (evdwl) {
+
+ df1 = DF1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype],
+ cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype],
+ b_hb_lo[atype][btype], b_hb_hi[atype][btype]);
+
+ df4t1 = DF4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype],
+ b_hb1[atype][btype], dtheta_hb1_c[atype][btype])/sin(theta1);
+
+ df4t2 = DF4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype],
+ b_hb2[atype][btype], dtheta_hb2_c[atype][btype])/sin(theta2);
+
+ df4t3 = DF4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype],
+ b_hb3[atype][btype], dtheta_hb3_c[atype][btype])/sin(theta3);
+
+ df4t4 = DF4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype],
+ b_hb4[atype][btype], dtheta_hb4_c[atype][btype])/sin(theta4);
+
+ df4t7 = DF4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype],
+ b_hb7[atype][btype], dtheta_hb7_c[atype][btype])/sin(theta7);
+
+ df4t8 = DF4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype],
+ b_hb8[atype][btype], dtheta_hb8_c[atype][btype])/sin(theta8);
+
+ // force, torque and virial contribution for forces between h-bonding sites
+
+ fpair = 0.0;
+
+ delf[0] = 0.0;
+ delf[1] = 0.0;
+ delf[2] = 0.0;
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // radial force
+ finc = -df1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ fpair += finc;
+
+ delf[0] += delr_hb[0] * finc;
+ delf[1] += delr_hb[1] * finc;
+ delf[2] += delr_hb[2] * finc;
+
+ // theta2 force
+ if (theta2) {
+
+ finc = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc;
+
+ }
+
+ // theta3 force
+ if (theta3) {
+
+ finc = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc;
+
+ }
+
+ // theta7 force
+ if (theta7) {
+
+ finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc;
+
+ }
+
+ // theta8 force
+ if (theta8) {
+
+ finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc;
+
+ }
+
+ // increment forces and torques
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_chb,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+
+ MathExtra::cross3(rb_chb,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]);
+
+ // pure torques not expressible as r x f
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // theta1 torque
+ if (theta1) {
+
+ tpair = -f1 * df4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(ax,bx,t1dir);
+
+ delta[0] += t1dir[0]*tpair;
+ delta[1] += t1dir[1]*tpair;
+ delta[2] += t1dir[2]*tpair;
+
+ deltb[0] += t1dir[0]*tpair;
+ deltb[1] += t1dir[1]*tpair;
+ deltb[2] += t1dir[2]*tpair;
+
+ }
+
+ // theta2 torque
+ if (theta2) {
+
+ tpair = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(ax,delr_hb_norm,t2dir);
+
+ delta[0] += t2dir[0]*tpair;
+ delta[1] += t2dir[1]*tpair;
+ delta[2] += t2dir[2]*tpair;
+
+ }
+
+ // theta3 torque
+ if (theta3) {
+
+ tpair = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(bx,delr_hb_norm,t3dir);
+
+ deltb[0] += t3dir[0]*tpair;
+ deltb[1] += t3dir[1]*tpair;
+ deltb[2] += t3dir[2]*tpair;
+
+ }
+
+ // theta4 torque
+ if (theta4) {
+
+ tpair = -f1 * f4t1 * f4t2 * f4t3 * df4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(bz,az,t4dir);
+
+ delta[0] += t4dir[0]*tpair;
+ delta[1] += t4dir[1]*tpair;
+ delta[2] += t4dir[2]*tpair;
+
+ deltb[0] += t4dir[0]*tpair;
+ deltb[1] += t4dir[1]*tpair;
+ deltb[2] += t4dir[2]*tpair;
+
+ }
+
+ // theta7 torque
+ if (theta7) {
+
+ tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(az,delr_hb_norm,t7dir);
+
+ delta[0] += t7dir[0]*tpair;
+ delta[1] += t7dir[1]*tpair;
+ delta[2] += t7dir[2]*tpair;
+
+ }
+
+ // theta8 torque
+ if (theta8) {
+
+ tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * factor_lj;
+ MathExtra::cross3(bz,delr_hb_norm,t8dir);
+
+ deltb[0] += t8dir[0]*tpair;
+ deltb[1] += t8dir[1]*tpair;
+ deltb[2] += t8dir[2]*tpair;
+
+ }
+
+ // increment torques
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+ }
+ }
+ }
+ }
+ }
+ }// end early rejection criteria
+
+ }
+
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(epsilon_hb,n+1,n+1,"pair:epsilon_hb");
+ memory->create(a_hb,n+1,n+1,"pair:a_hb");
+ memory->create(cut_hb_0,n+1,n+1,"pair:cut_hb_0");
+ memory->create(cut_hb_c,n+1,n+1,"pair:cut_hb_c");
+ memory->create(cut_hb_lo,n+1,n+1,"pair:cut_hb_lo");
+ memory->create(cut_hb_hi,n+1,n+1,"pair:cut_hb_hi");
+ memory->create(cut_hb_lc,n+1,n+1,"pair:cut_hb_lc");
+ memory->create(cut_hb_hc,n+1,n+1,"pair:cut_hb_hc");
+ memory->create(b_hb_lo,n+1,n+1,"pair:b_hb_lo");
+ memory->create(b_hb_hi,n+1,n+1,"pair:b_hb_hi");
+ memory->create(shift_hb,n+1,n+1,"pair:shift_hb");
+ memory->create(cutsq_hb_hc,n+1,n+1,"pair:cutsq_hb_hc");
+
+ memory->create(a_hb1,n+1,n+1,"pair:a_hb1");
+ memory->create(theta_hb1_0,n+1,n+1,"pair:theta_hb1_0");
+ memory->create(dtheta_hb1_ast,n+1,n+1,"pair:dtheta_hb1_ast");
+ memory->create(b_hb1,n+1,n+1,"pair:b_hb1");
+ memory->create(dtheta_hb1_c,n+1,n+1,"pair:dtheta_hb1_c");
+
+ memory->create(a_hb2,n+1,n+1,"pair:a_hb2");
+ memory->create(theta_hb2_0,n+1,n+1,"pair:theta_hb2_0");
+ memory->create(dtheta_hb2_ast,n+1,n+1,"pair:dtheta_hb2_ast");
+ memory->create(b_hb2,n+1,n+1,"pair:b_hb2");
+ memory->create(dtheta_hb2_c,n+1,n+1,"pair:dtheta_hb2_c");
+
+ memory->create(a_hb3,n+1,n+1,"pair:a_hb3");
+ memory->create(theta_hb3_0,n+1,n+1,"pair:theta_hb3_0");
+ memory->create(dtheta_hb3_ast,n+1,n+1,"pair:dtheta_hb3_ast");
+ memory->create(b_hb3,n+1,n+1,"pair:b_hb3");
+ memory->create(dtheta_hb3_c,n+1,n+1,"pair:dtheta_hb3_c");
+
+ memory->create(a_hb4,n+1,n+1,"pair:a_hb4");
+ memory->create(theta_hb4_0,n+1,n+1,"pair:theta_hb4_0");
+ memory->create(dtheta_hb4_ast,n+1,n+1,"pair:dtheta_hb4_ast");
+ memory->create(b_hb4,n+1,n+1,"pair:b_hb4");
+ memory->create(dtheta_hb4_c,n+1,n+1,"pair:dtheta_hb4_c");
+
+ memory->create(a_hb7,n+1,n+1,"pair:a_hb7");
+ memory->create(theta_hb7_0,n+1,n+1,"pair:theta_hb7_0");
+ memory->create(dtheta_hb7_ast,n+1,n+1,"pair:dtheta_hb7_ast");
+ memory->create(b_hb7,n+1,n+1,"pair:b_hb7");
+ memory->create(dtheta_hb7_c,n+1,n+1,"pair:dtheta_hb7_c");
+
+ memory->create(a_hb8,n+1,n+1,"pair:a_hb8");
+ memory->create(theta_hb8_0,n+1,n+1,"pair:theta_hb8_0");
+ memory->create(dtheta_hb8_ast,n+1,n+1,"pair:dtheta_hb8_ast");
+ memory->create(b_hb8,n+1,n+1,"pair:b_hb8");
+ memory->create(dtheta_hb8_c,n+1,n+1,"pair:dtheta_hb8_c");
+
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::coeff(int narg, char **arg)
+{
+ int count;
+
+ if (narg != 26) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_hbond");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // h-bonding interaction
+ count = 0;
+
+ double epsilon_hb_one, a_hb_one, cut_hb_0_one, cut_hb_c_one, cut_hb_lo_one, cut_hb_hi_one;
+ double b_hb_lo_one, b_hb_hi_one, cut_hb_lc_one, cut_hb_hc_one, tmp, shift_hb_one;
+
+ double a_hb1_one, theta_hb1_0_one, dtheta_hb1_ast_one;
+ double b_hb1_one, dtheta_hb1_c_one;
+
+ double a_hb2_one, theta_hb2_0_one, dtheta_hb2_ast_one;
+ double b_hb2_one, dtheta_hb2_c_one;
+
+ double a_hb3_one, theta_hb3_0_one, dtheta_hb3_ast_one;
+ double b_hb3_one, dtheta_hb3_c_one;
+
+ double a_hb4_one, theta_hb4_0_one, dtheta_hb4_ast_one;
+ double b_hb4_one, dtheta_hb4_c_one;
+
+ double a_hb7_one, theta_hb7_0_one, dtheta_hb7_ast_one;
+ double b_hb7_one, dtheta_hb7_c_one;
+
+ double a_hb8_one, theta_hb8_0_one, dtheta_hb8_ast_one;
+ double b_hb8_one, dtheta_hb8_c_one;
+
+ epsilon_hb_one = force->numeric(FLERR,arg[2]);
+ a_hb_one = force->numeric(FLERR,arg[3]);
+ cut_hb_0_one = force->numeric(FLERR,arg[4]);
+ cut_hb_c_one = force->numeric(FLERR,arg[5]);
+ cut_hb_lo_one = force->numeric(FLERR,arg[6]);
+ cut_hb_hi_one = force->numeric(FLERR,arg[7]);
+
+ a_hb1_one = force->numeric(FLERR,arg[8]);
+ theta_hb1_0_one = force->numeric(FLERR,arg[9]);
+ dtheta_hb1_ast_one = force->numeric(FLERR,arg[10]);
+
+ a_hb2_one = force->numeric(FLERR,arg[11]);
+ theta_hb2_0_one = force->numeric(FLERR,arg[12]);
+ dtheta_hb2_ast_one = force->numeric(FLERR,arg[13]);
+
+ a_hb3_one = force->numeric(FLERR,arg[14]);
+ theta_hb3_0_one = force->numeric(FLERR,arg[15]);
+ dtheta_hb3_ast_one = force->numeric(FLERR,arg[16]);
+
+ a_hb4_one = force->numeric(FLERR,arg[17]);
+ theta_hb4_0_one = force->numeric(FLERR,arg[18]);
+ dtheta_hb4_ast_one = force->numeric(FLERR,arg[19]);
+
+ a_hb7_one = force->numeric(FLERR,arg[20]);
+ theta_hb7_0_one = force->numeric(FLERR,arg[21]);
+ dtheta_hb7_ast_one = force->numeric(FLERR,arg[22]);
+
+ a_hb8_one = force->numeric(FLERR,arg[23]);
+ theta_hb8_0_one = force->numeric(FLERR,arg[24]);
+ dtheta_hb8_ast_one = force->numeric(FLERR,arg[25]);
+
+ b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))*
+ 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))*
+ (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/
+ (4*((1-exp(-a_hb_one*(cut_hb_lo_one -cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))-
+ (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one)))));
+
+ cut_hb_lc_one = cut_hb_lo_one - a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))*
+ (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/b_hb_lo_one;
+
+ b_hb_hi_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))*
+ 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))*
+ (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/
+ (4*((1-exp(-a_hb_one*(cut_hb_hi_one -cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))-
+ (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))*
+ (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one)))));
+
+ cut_hb_hc_one = cut_hb_hi_one - a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))*
+ (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/b_hb_hi_one;
+
+ tmp = 1 - exp(-(cut_hb_c_one-cut_hb_0_one) * a_hb_one);
+ shift_hb_one = epsilon_hb_one * tmp * tmp;
+
+ b_hb1_one = a_hb1_one*a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one/(1-a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one);
+ dtheta_hb1_c_one = 1/(a_hb1_one*dtheta_hb1_ast_one);
+
+ b_hb2_one = a_hb2_one*a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one/(1-a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one);
+ dtheta_hb2_c_one = 1/(a_hb2_one*dtheta_hb2_ast_one);
+
+ b_hb3_one = a_hb3_one*a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one/(1-a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one);
+ dtheta_hb3_c_one = 1/(a_hb3_one*dtheta_hb3_ast_one);
+
+ b_hb4_one = a_hb4_one*a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one/(1-a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one);
+ dtheta_hb4_c_one = 1/(a_hb4_one*dtheta_hb4_ast_one);
+
+ b_hb7_one = a_hb7_one*a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one/(1-a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one);
+ dtheta_hb7_c_one = 1/(a_hb7_one*dtheta_hb7_ast_one);
+
+ b_hb8_one = a_hb8_one*a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one/(1-a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one);
+ dtheta_hb8_c_one = 1/(a_hb8_one*dtheta_hb8_ast_one);
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+ epsilon_hb[i][j] = epsilon_hb_one;
+ a_hb[i][j] = a_hb_one;
+ cut_hb_0[i][j] = cut_hb_0_one;
+ cut_hb_c[i][j] = cut_hb_c_one;
+ cut_hb_lo[i][j] = cut_hb_lo_one;
+ cut_hb_hi[i][j] = cut_hb_hi_one;
+ cut_hb_lc[i][j] = cut_hb_lc_one;
+ cut_hb_hc[i][j] = cut_hb_hc_one;
+ b_hb_lo[i][j] = b_hb_lo_one;
+ b_hb_hi[i][j] = b_hb_hi_one;
+ shift_hb[i][j] = shift_hb_one;
+
+ a_hb1[i][j] = a_hb1_one;
+ theta_hb1_0[i][j] = theta_hb1_0_one;
+ dtheta_hb1_ast[i][j] = dtheta_hb1_ast_one;
+ b_hb1[i][j] = b_hb1_one;
+ dtheta_hb1_c[i][j] = dtheta_hb1_c_one;
+
+ a_hb2[i][j] = a_hb2_one;
+ theta_hb2_0[i][j] = theta_hb2_0_one;
+ dtheta_hb2_ast[i][j] = dtheta_hb2_ast_one;
+ b_hb2[i][j] = b_hb2_one;
+ dtheta_hb2_c[i][j] = dtheta_hb2_c_one;
+
+ a_hb3[i][j] = a_hb3_one;
+ theta_hb3_0[i][j] = theta_hb3_0_one;
+ dtheta_hb3_ast[i][j] = dtheta_hb3_ast_one;
+ b_hb3[i][j] = b_hb3_one;
+ dtheta_hb3_c[i][j] = dtheta_hb3_c_one;
+
+ a_hb4[i][j] = a_hb4_one;
+ theta_hb4_0[i][j] = theta_hb4_0_one;
+ dtheta_hb4_ast[i][j] = dtheta_hb4_ast_one;
+ b_hb4[i][j] = b_hb4_one;
+ dtheta_hb4_c[i][j] = dtheta_hb4_c_one;
+
+ a_hb7[i][j] = a_hb7_one;
+ theta_hb7_0[i][j] = theta_hb7_0_one;
+ dtheta_hb7_ast[i][j] = dtheta_hb7_ast_one;
+ b_hb7[i][j] = b_hb7_one;
+ dtheta_hb7_c[i][j] = dtheta_hb7_c_one;
+
+ a_hb8[i][j] = a_hb8_one;
+ theta_hb8_0[i][j] = theta_hb8_0_one;
+ dtheta_hb8_ast[i][j] = dtheta_hb8_ast_one;
+ b_hb8[i][j] = b_hb8_one;
+ dtheta_hb8_c[i][j] = dtheta_hb8_c_one;
+
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_hbond");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::init_style()
+{
+ int irequest;
+
+ // request regular neighbor lists
+
+ irequest = neighbor->request(this,instance_me);
+
+}
+
+/* ----------------------------------------------------------------------
+ neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::init_list(int id, NeighList *ptr)
+{
+ if (id == 0) list = ptr;
+ if (id > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxdnaHbond::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+ }
+ if (offset_flag) {
+ error->all(FLERR,"Offset not supported in oxDNA");
+ }
+
+ epsilon_hb[j][i] = epsilon_hb[i][j];
+ a_hb[j][i] = a_hb[i][j];
+ cut_hb_0[j][i] = cut_hb_0[i][j];
+ cut_hb_c[j][i] = cut_hb_c[i][j];
+ cut_hb_lo[j][i] = cut_hb_lo[i][j];
+ cut_hb_hi[j][i] = cut_hb_hi[i][j];
+ b_hb_lo[j][i] = b_hb_lo[i][j];
+ b_hb_hi[j][i] = b_hb_hi[i][j];
+ cut_hb_lc[j][i] = cut_hb_lc[i][j];
+ cut_hb_hc[j][i] = cut_hb_hc[i][j];
+ shift_hb[j][i] = shift_hb[i][j];
+
+ a_hb1[j][i] = a_hb1[i][j];
+ theta_hb1_0[j][i] = theta_hb1_0[i][j];
+ dtheta_hb1_ast[j][i] = dtheta_hb1_ast[i][j];
+ b_hb1[j][i] = b_hb1[i][j];
+ dtheta_hb1_c[j][i] = dtheta_hb1_c[i][j];
+
+ a_hb2[j][i] = a_hb2[i][j];
+ theta_hb2_0[j][i] = theta_hb2_0[i][j];
+ dtheta_hb2_ast[j][i] = dtheta_hb2_ast[i][j];
+ b_hb2[j][i] = b_hb2[i][j];
+ dtheta_hb2_c[j][i] = dtheta_hb2_c[i][j];
+
+ a_hb3[j][i] = a_hb3[i][j];
+ theta_hb3_0[j][i] = theta_hb3_0[i][j];
+ dtheta_hb3_ast[j][i] = dtheta_hb3_ast[i][j];
+ b_hb3[j][i] = b_hb3[i][j];
+ dtheta_hb3_c[j][i] = dtheta_hb3_c[i][j];
+
+ a_hb4[j][i] = a_hb4[i][j];
+ theta_hb4_0[j][i] = theta_hb4_0[i][j];
+ dtheta_hb4_ast[j][i] = dtheta_hb4_ast[i][j];
+ b_hb4[j][i] = b_hb4[i][j];
+ dtheta_hb4_c[j][i] = dtheta_hb4_c[i][j];
+
+ a_hb7[j][i] = a_hb7[i][j];
+ theta_hb7_0[j][i] = theta_hb7_0[i][j];
+ dtheta_hb7_ast[j][i] = dtheta_hb7_ast[i][j];
+ b_hb7[j][i] = b_hb7[i][j];
+ dtheta_hb7_c[j][i] = dtheta_hb7_c[i][j];
+
+ a_hb8[j][i] = a_hb8[i][j];
+ theta_hb8_0[j][i] = theta_hb8_0[i][j];
+ dtheta_hb8_ast[j][i] = dtheta_hb8_ast[i][j];
+ b_hb8[j][i] = b_hb8[i][j];
+ dtheta_hb8_c[j][i] = dtheta_hb8_c[i][j];
+
+ cutsq_hb_hc[i][j] = cut_hb_hc[i][j]*cut_hb_hc[i][j];
+ cutsq_hb_hc[j][i] = cutsq_hb_hc[i][j];
+
+ // set the master list distance cutoff
+ return cut_hb_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+
+ fwrite(&epsilon_hb[i][j],sizeof(double),1,fp);
+ fwrite(&a_hb[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_0[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_c[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_lo[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_hi[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_lc[i][j],sizeof(double),1,fp);
+ fwrite(&cut_hb_hc[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb_lo[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb_hi[i][j],sizeof(double),1,fp);
+ fwrite(&shift_hb[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb1[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb1_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb1_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb1[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb1_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb2[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb2_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb2_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb2[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb2_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb3[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb3_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb3_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb3[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb3_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb4[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb4_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb4_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb4[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb4_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb7[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb7_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb7_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb7[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb7_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_hb8[i][j],sizeof(double),1,fp);
+ fwrite(&theta_hb8_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb8_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_hb8[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_hb8_c[i][j],sizeof(double),1,fp);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+
+ fread(&epsilon_hb[i][j],sizeof(double),1,fp);
+ fread(&a_hb[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_0[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_c[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_lo[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_hi[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_lc[i][j],sizeof(double),1,fp);
+ fread(&cut_hb_hc[i][j],sizeof(double),1,fp);
+ fread(&b_hb_lo[i][j],sizeof(double),1,fp);
+ fread(&b_hb_hi[i][j],sizeof(double),1,fp);
+ fread(&shift_hb[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb1[i][j],sizeof(double),1,fp);
+ fread(&theta_hb1_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb1_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb1[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb1_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb2[i][j],sizeof(double),1,fp);
+ fread(&theta_hb2_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb2_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb2[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb2_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb3[i][j],sizeof(double),1,fp);
+ fread(&theta_hb3_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb3_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb3[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb3_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb4[i][j],sizeof(double),1,fp);
+ fread(&theta_hb4_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb4_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb4[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb4_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb7[i][j],sizeof(double),1,fp);
+ fread(&theta_hb7_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb7_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb7[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb7_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_hb8[i][j],sizeof(double),1,fp);
+ fread(&theta_hb8_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb8_ast[i][j],sizeof(double),1,fp);
+ fread(&b_hb8[i][j],sizeof(double),1,fp);
+ fread(&dtheta_hb8_c[i][j],sizeof(double),1,fp);
+
+ }
+
+ MPI_Bcast(&epsilon_hb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&a_hb[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_lc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_hb_hc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&shift_hb[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb1_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb1_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb1_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb2_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb2_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb2_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb3_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb3_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb3_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb4_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb4_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb4_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb7[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb7_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb7_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb7[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb7_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_hb8[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_hb8_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb8_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_hb8[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_hb8_c[i][j],1,MPI_DOUBLE,0,world);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::write_restart_settings(FILE *fp)
+{
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d\
+ %g %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,
+ epsilon_hb[i][i],a_hb[i][i],cut_hb_0[i][i],cut_hb_c[i][i],cut_hb_lo[i][i],cut_hb_hi[i][i],
+ cut_hb_lc[i][i],cut_hb_hc[i][i],b_hb_lo[i][i],b_hb_hi[i][i],shift_hb[i][i],
+ a_hb1[i][i],theta_hb1_0[i][i],dtheta_hb1_ast[i][i],b_hb1[i][i],dtheta_hb1_c[i][i],
+ a_hb2[i][i],theta_hb2_0[i][i],dtheta_hb2_ast[i][i],b_hb2[i][i],dtheta_hb2_c[i][i],
+ a_hb3[i][i],theta_hb3_0[i][i],dtheta_hb3_ast[i][i],b_hb3[i][i],dtheta_hb3_c[i][i],
+ a_hb4[i][i],theta_hb4_0[i][i],dtheta_hb4_ast[i][i],b_hb4[i][i],dtheta_hb4_c[i][i],
+ a_hb7[i][i],theta_hb7_0[i][i],dtheta_hb7_ast[i][i],b_hb7[i][i],dtheta_hb7_c[i][i],
+ a_hb8[i][i],theta_hb8_0[i][i],dtheta_hb8_ast[i][i],b_hb8[i][i],dtheta_hb8_c[i][i]);
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaHbond::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d\
+ %g %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,j,
+ epsilon_hb[i][j],a_hb[i][j],cut_hb_0[i][j],cut_hb_c[i][j],cut_hb_lo[i][j],cut_hb_hi[i][j],
+ cut_hb_lc[i][j],cut_hb_hc[i][j],b_hb_lo[i][j],b_hb_hi[i][j],shift_hb[i][j],
+ a_hb1[i][j],theta_hb1_0[i][j],dtheta_hb1_ast[i][j],b_hb1[i][j],dtheta_hb1_c[i][j],
+ a_hb2[i][j],theta_hb2_0[i][j],dtheta_hb2_ast[i][j],b_hb2[i][j],dtheta_hb2_c[i][j],
+ a_hb3[i][j],theta_hb3_0[i][j],dtheta_hb3_ast[i][j],b_hb3[i][j],dtheta_hb3_c[i][j],
+ a_hb4[i][j],theta_hb4_0[i][j],dtheta_hb4_ast[i][j],b_hb4[i][j],dtheta_hb4_c[i][j],
+ a_hb7[i][j],theta_hb7_0[i][j],dtheta_hb7_ast[i][j],b_hb7[i][j],dtheta_hb7_c[i][j],
+ a_hb8[i][j],theta_hb8_0[i][j],dtheta_hb8_ast[i][j],b_hb8[i][j],dtheta_hb8_c[i][j]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxdnaHbond::extract(const char *str, int &dim)
+{
+ dim = 2;
+
+ if (strcmp(str,"epsilon_hb") == 0) return (void *) epsilon_hb;
+ if (strcmp(str,"a_hb") == 0) return (void *) a_hb;
+ if (strcmp(str,"cut_hb_0") == 0) return (void *) cut_hb_0;
+ if (strcmp(str,"cut_hb_c") == 0) return (void *) cut_hb_c;
+ if (strcmp(str,"cut_hb_lo") == 0) return (void *) cut_hb_lo;
+ if (strcmp(str,"cut_hb_hi") == 0) return (void *) cut_hb_hi;
+ if (strcmp(str,"cut_hb_lc") == 0) return (void *) cut_hb_lc;
+ if (strcmp(str,"cut_hb_hc") == 0) return (void *) cut_hb_hc;
+ if (strcmp(str,"b_hb_lo") == 0) return (void *) b_hb_lo;
+ if (strcmp(str,"b_hb_hi") == 0) return (void *) b_hb_hi;
+ if (strcmp(str,"shift_hb") == 0) return (void *) shift_hb;
+
+ if (strcmp(str,"a_hb1") == 0) return (void *) a_hb1;
+ if (strcmp(str,"theta_hb1_0") == 0) return (void *) theta_hb1_0;
+ if (strcmp(str,"dtheta_hb1_ast") == 0) return (void *) dtheta_hb1_ast;
+ if (strcmp(str,"b_hb1") == 0) return (void *) b_hb1;
+ if (strcmp(str,"dtheta_hb1_c") == 0) return (void *) dtheta_hb1_c;
+
+ if (strcmp(str,"a_hb2") == 0) return (void *) a_hb2;
+ if (strcmp(str,"theta_hb2_0") == 0) return (void *) theta_hb2_0;
+ if (strcmp(str,"dtheta_hb2_ast") == 0) return (void *) dtheta_hb2_ast;
+ if (strcmp(str,"b_hb2") == 0) return (void *) b_hb2;
+ if (strcmp(str,"dtheta_hb2_c") == 0) return (void *) dtheta_hb2_c;
+
+ if (strcmp(str,"a_hb3") == 0) return (void *) a_hb3;
+ if (strcmp(str,"theta_hb3_0") == 0) return (void *) theta_hb3_0;
+ if (strcmp(str,"dtheta_hb3_ast") == 0) return (void *) dtheta_hb3_ast;
+ if (strcmp(str,"b_hb3") == 0) return (void *) b_hb3;
+ if (strcmp(str,"dtheta_hb3_c") == 0) return (void *) dtheta_hb3_c;
+
+ if (strcmp(str,"a_hb4") == 0) return (void *) a_hb4;
+ if (strcmp(str,"theta_hb4_0") == 0) return (void *) theta_hb4_0;
+ if (strcmp(str,"dtheta_hb4_ast") == 0) return (void *) dtheta_hb4_ast;
+ if (strcmp(str,"b_hb4") == 0) return (void *) b_hb4;
+ if (strcmp(str,"dtheta_hb4_c") == 0) return (void *) dtheta_hb4_c;
+
+ if (strcmp(str,"a_hb7") == 0) return (void *) a_hb7;
+ if (strcmp(str,"theta_hb7_0") == 0) return (void *) theta_hb7_0;
+ if (strcmp(str,"dtheta_hb7_ast") == 0) return (void *) dtheta_hb7_ast;
+ if (strcmp(str,"b_hb7") == 0) return (void *) b_hb7;
+ if (strcmp(str,"dtheta_hb7_c") == 0) return (void *) dtheta_hb7_c;
+
+ if (strcmp(str,"a_hb8") == 0) return (void *) a_hb8;
+ if (strcmp(str,"theta_hb8_0") == 0) return (void *) theta_hb8_0;
+ if (strcmp(str,"dtheta_hb8_ast") == 0) return (void *) dtheta_hb8_ast;
+ if (strcmp(str,"b_hb8") == 0) return (void *) b_hb8;
+ if (strcmp(str,"dtheta_hb8_c") == 0) return (void *) dtheta_hb8_c;
+
+ return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h
new file mode 100644
index 0000000000000000000000000000000000000000..0fbcc457eb420dad7d0fedb69dd9381204ba72b8
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_hbond.h
@@ -0,0 +1,92 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxdna_hbond,PairOxdnaHbond)
+
+#else
+
+#ifndef LMP_PAIR_OXDNA_HBOND_H
+#define LMP_PAIR_OXDNA_HBOND_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxdnaHbond : public Pair {
+ public:
+ PairOxdnaHbond(class LAMMPS *);
+ virtual ~PairOxdnaHbond();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void init_list(int, class NeighList *);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ void *extract(const char *, int &);
+
+ protected:
+ // h-bonding interaction
+ double **epsilon_hb, **a_hb, **cut_hb_0, **cut_hb_c, **cut_hb_lo, **cut_hb_hi;
+ double **cut_hb_lc, **cut_hb_hc, **b_hb_lo, **b_hb_hi, **shift_hb;
+ double **cutsq_hb_hc;
+
+ double **a_hb1, **theta_hb1_0, **dtheta_hb1_ast;
+ double **b_hb1, **dtheta_hb1_c;
+
+ double **a_hb2, **theta_hb2_0, **dtheta_hb2_ast;
+ double **b_hb2, **dtheta_hb2_c;
+
+ double **a_hb3, **theta_hb3_0, **dtheta_hb3_ast;
+ double **b_hb3, **dtheta_hb3_c;
+
+ double **a_hb4, **theta_hb4_0, **dtheta_hb4_ast;
+ double **b_hb4, **dtheta_hb4_c;
+
+ double **a_hb7, **theta_hb7_0, **dtheta_hb7_ast;
+ double **b_hb7, **dtheta_hb7_c;
+
+ double **a_hb8, **theta_hb8_0, **dtheta_hb8_ast;
+ double **b_hb8, **dtheta_hb8_c;
+
+ virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c34b2cd2a5bbfbaa9e4a2ed391879c12ecce56b8
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -0,0 +1,1170 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_oxdna_stk.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaStk::~PairOxdnaStk()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(epsilon_st);
+ memory->destroy(a_st);
+ memory->destroy(cut_st_0);
+ memory->destroy(cut_st_c);
+ memory->destroy(cut_st_lo);
+ memory->destroy(cut_st_hi);
+ memory->destroy(cut_st_lc);
+ memory->destroy(cut_st_hc);
+ memory->destroy(b_st_lo);
+ memory->destroy(b_st_hi);
+ memory->destroy(shift_st);
+ memory->destroy(cutsq_st_hc);
+
+ memory->destroy(a_st4);
+ memory->destroy(theta_st4_0);
+ memory->destroy(dtheta_st4_ast);
+ memory->destroy(b_st4);
+ memory->destroy(dtheta_st4_c);
+
+ memory->destroy(a_st5);
+ memory->destroy(theta_st5_0);
+ memory->destroy(dtheta_st5_ast);
+ memory->destroy(b_st5);
+ memory->destroy(dtheta_st5_c);
+
+ memory->destroy(a_st6);
+ memory->destroy(theta_st6_0);
+ memory->destroy(dtheta_st6_ast);
+ memory->destroy(b_st6);
+ memory->destroy(dtheta_st6_c);
+
+ memory->destroy(a_st1);
+ memory->destroy(cosphi_st1_ast);
+ memory->destroy(b_st1);
+ memory->destroy(cosphi_st1_c);
+ memory->destroy(a_st2);
+ memory->destroy(cosphi_st2_ast);
+ memory->destroy(b_st2);
+ memory->destroy(cosphi_st2_c);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA pair interactions
+ s=sugar-phosphate backbone site, b=base site, st=stacking site
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::compute(int eflag, int vflag)
+{
+
+ double delf[3],delta[3],deltb[3]; // force, torque increment;
+ double evdwl,fpair,finc,tpair;
+ double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss;
+ double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st;
+ double theta4,t4dir[3],cost4;
+ double theta5p,t5pdir[3],cost5p;
+ double theta6p,t6pdir[3],cost6p;
+ double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3];
+
+ // distances COM-backbone site, COM-stacking site
+ double d_cs=-0.24, d_cst=0.5;
+ // vectors COM-backbone site, COM-stacking site in lab frame
+ double ra_cs[3],ra_cst[3];
+ double rb_cs[3],rb_cst[3];
+
+ // quaternions and Cartesian unit vectors in lab frame
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+ int *type = atom->type;
+
+ int nlocal = atom->nlocal;
+ int newton_bond = force->newton_bond;
+
+ int **bondlist = neighbor->bondlist;
+ int nbondlist = neighbor->nbondlist;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int a,b,in,atype,btype;
+
+ double f1,f4t4,f4t5,f4t6,f5c1,f5c2;
+ double df1,df4t4,df4t5,df4t6,df5c1,df5c2;
+ double tptofp;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ // loop over stacking interaction neighours using bond topology
+
+ for (in = 0; in < nbondlist; in++) {
+
+ a = bondlist[in][1];
+ b = bondlist[in][0];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ // vector COM a - stacking site a
+ ra_cst[0] = d_cst*ax[0];
+ ra_cst[1] = d_cst*ax[1];
+ ra_cst[2] = d_cst*ax[2];
+
+ // vector COM b - stacking site b
+ rb_cst[0] = d_cst*bx[0];
+ rb_cst[1] = d_cst*bx[1];
+ rb_cst[2] = d_cst*bx[2];
+
+ // vector stacking site b to a
+ delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0];
+ delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1];
+ delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2];
+
+ // test for directionality of vector b to a
+ tptofp = MFOxdna::is_3pto5p(delr_st,bz);
+
+ // if b to a is 5' to 3' we need to swap roles of a and b
+ if (tptofp == -1) {
+
+ std::swap(a,b);
+ std::swap(ax,bx);
+ std::swap(ay,by);
+ std::swap(az,bz);
+ std::swap(ra_cst,rb_cst);
+
+ delr_st[0] *= -1;
+ delr_st[1] *= -1;
+ delr_st[2] *= -1;
+
+ }
+
+ atype = type[a];
+ btype = type[b];
+
+ rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2];
+ r_st = sqrt(rsq_st);
+ rinv_st = 1.0/r_st;
+
+ delr_st_norm[0] = delr_st[0] * rinv_st;
+ delr_st_norm[1] = delr_st[1] * rinv_st;
+ delr_st_norm[2] = delr_st[2] * rinv_st;
+
+ // vector COM a - backbone site a
+ ra_cs[0] = d_cs*ax[0];
+ ra_cs[1] = d_cs*ax[1];
+ ra_cs[2] = d_cs*ax[2];
+
+ // vector COM b - backbone site b
+ rb_cs[0] = d_cs*bx[0];
+ rb_cs[1] = d_cs*bx[1];
+ rb_cs[2] = d_cs*bx[2];
+
+ // vector backbone site b to a
+ delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]);
+ delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]);
+ delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]);
+
+ rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2];
+ r_ss = sqrt(rsq_ss);
+ rinv_ss = 1.0/r_ss;
+
+ delr_ss_norm[0] = delr_ss[0] * rinv_ss;
+ delr_ss_norm[1] = delr_ss[1] * rinv_ss;
+ delr_ss_norm[2] = delr_ss[2] * rinv_ss;
+
+ f1 = F1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype],
+ cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype],
+ b_st_lo[atype][btype], b_st_hi[atype][btype], shift_st[atype][btype]);
+
+ // early rejection criterium
+ if (f1) {
+
+ // theta4 angle and correction
+ cost4 = MathExtra::dot3(az,bz);
+ if (cost4 > 1.0) cost4 = 1.0;
+ if (cost4 < -1.0) cost4 = -1.0;
+ theta4 = acos(cost4);
+
+ f4t4 = F4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype],
+ b_st4[atype][btype], dtheta_st4_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t4) {
+
+ // theta5 angle and correction
+ cost5p = MathExtra::dot3(delr_st_norm,az);
+ if (cost5p > 1.0) cost5p = 1.0;
+ if (cost5p < -1.0) cost5p = -1.0;
+ theta5p = acos(cost5p);
+
+ f4t5 = F4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype],
+ b_st5[atype][btype], dtheta_st5_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t5) {
+
+ cost6p = MathExtra::dot3(delr_st_norm,bz);
+ if (cost6p > 1.0) cost6p = 1.0;
+ if (cost6p < -1.0) cost6p = -1.0;
+ theta6p = acos(cost6p);
+
+ cosphi1 = MathExtra::dot3(delr_ss_norm,ay);
+ if (cosphi1 > 1.0) cosphi1 = 1.0;
+ if (cosphi1 < -1.0) cosphi1 = -1.0;
+
+ cosphi2 = MathExtra::dot3(delr_ss_norm,by);
+ if (cosphi2 > 1.0) cosphi2 = 1.0;
+ if (cosphi2 < -1.0) cosphi2 = -1.0;
+
+ f4t6 = F4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype],
+ b_st6[atype][btype], dtheta_st6_c[atype][btype]);
+
+ f5c1 = F5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype],
+ cosphi_st1_c[atype][btype]);
+
+ f5c2 = F5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype],
+ cosphi_st2_c[atype][btype]);
+
+
+ evdwl = f1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2;
+
+ // early rejection criterium
+ if (evdwl) {
+
+ // increment energy
+ if (evflag) ev_tally(a,b,nlocal,newton_bond,evdwl,0.0,0.0,0.0,0.0,0.0);
+
+ df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype],
+ cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype],
+ b_st_lo[atype][btype], b_st_hi[atype][btype]);
+
+ df4t4 = DF4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype],
+ b_st4[atype][btype], dtheta_st4_c[atype][btype])/sin(theta4);
+
+ df4t5 = DF4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype],
+ b_st5[atype][btype], dtheta_st5_c[atype][btype])/sin(theta5p);
+
+ df4t6 = DF4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype],
+ b_st6[atype][btype], dtheta_st6_c[atype][btype])/sin(theta6p);
+
+ df5c1 = DF5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype],
+ cosphi_st1_c[atype][btype]);
+
+ df5c2 = DF5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype],
+ cosphi_st2_c[atype][btype]);
+
+
+ // force, torque and virial contribution for forces between stacking sites
+
+ fpair = 0.0;
+
+ delf[0] = 0.0;
+ delf[1] = 0.0;
+ delf[2] = 0.0;
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // radial force
+ finc = -df1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2;
+ fpair += finc;
+
+ delf[0] += delr_st[0] * finc;
+ delf[1] += delr_st[1] * finc;
+ delf[2] += delr_st[2] * finc;
+
+ // theta5p force
+ if (theta5p) {
+
+ finc = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2 * rinv_st;
+ fpair += finc;
+
+ delf[0] += (delr_st_norm[0]*cost5p - az[0]) * finc;
+ delf[1] += (delr_st_norm[1]*cost5p - az[1]) * finc;
+ delf[2] += (delr_st_norm[2]*cost5p - az[2]) * finc;
+
+ }
+
+ // theta6p force
+ if (theta6p) {
+
+ finc = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2 * rinv_st;
+ fpair += finc;
+
+ delf[0] += (delr_st_norm[0]*cost6p - bz[0]) * finc;
+ delf[1] += (delr_st_norm[1]*cost6p - bz[1]) * finc;
+ delf[2] += (delr_st_norm[2]*cost6p - bz[2]) * finc;
+
+ }
+
+ // increment forces, torques and virial
+
+ if (newton_bond || a < nlocal) {
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cst,delf,delta);
+
+ }
+ if (newton_bond || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cst,delf,deltb);
+
+ }
+
+ if (newton_bond || a < nlocal) {
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ }
+ if (newton_bond || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]);
+
+ // force, torque and virial contribution for forces between backbone sites
+
+ fpair = 0.0;
+
+ delf[0] = 0.0;
+ delf[1] = 0.0;
+ delf[2] = 0.0;
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // cosphi1 force
+ if (cosphi1) {
+
+ finc = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2 * rinv_ss;
+ fpair += finc;
+
+ delf[0] += (delr_ss_norm[0]*cosphi1 - ay[0]) * finc;
+ delf[1] += (delr_ss_norm[1]*cosphi1 - ay[1]) * finc;
+ delf[2] += (delr_ss_norm[2]*cosphi1 - ay[2]) * finc;
+
+ }
+
+ // cosphi2 force
+ if (cosphi2) {
+
+ finc = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2 * rinv_ss;
+ fpair += finc;
+
+ delf[0] += (delr_ss_norm[0]*cosphi2 - by[0]) * finc;
+ delf[1] += (delr_ss_norm[1]*cosphi2 - by[1]) * finc;
+ delf[2] += (delr_ss_norm[2]*cosphi2 - by[2]) * finc;
+
+ }
+
+ // increment forces, torques and virial
+
+ if (newton_bond || a < nlocal) {
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_cs,delf,delta);
+
+ }
+ if (newton_bond || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+ MathExtra::cross3(rb_cs,delf,deltb);
+
+ }
+
+ if (newton_bond || a < nlocal) {
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ }
+ if (newton_bond || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]);
+
+
+ // pure torques not expressible as r x f
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // theta4 torque
+ if (theta4) {
+
+ tpair = -f1 * df4t4 * f4t5 * f4t6 * f5c1 * f5c2;
+ MathExtra::cross3(bz,az,t4dir);
+
+ delta[0] += t4dir[0]*tpair;
+ delta[1] += t4dir[1]*tpair;
+ delta[2] += t4dir[2]*tpair;
+
+ deltb[0] += t4dir[0]*tpair;
+ deltb[1] += t4dir[1]*tpair;
+ deltb[2] += t4dir[2]*tpair;
+
+ }
+
+ // theta5p torque
+ if (theta5p) {
+
+ tpair = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2;
+ MathExtra::cross3(delr_st_norm,az,t5pdir);
+
+ delta[0] += t5pdir[0] * tpair;
+ delta[1] += t5pdir[1] * tpair;
+ delta[2] += t5pdir[2] * tpair;
+
+ }
+
+ // theta6p torque
+ if (theta6p) {
+
+ tpair = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2;
+ MathExtra::cross3(delr_st_norm,bz,t6pdir);
+
+ deltb[0] -= t6pdir[0] * tpair;
+ deltb[1] -= t6pdir[1] * tpair;
+ deltb[2] -= t6pdir[2] * tpair;
+
+ }
+
+ // cosphi1 torque
+ if (cosphi1) {
+
+ tpair = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2;
+ MathExtra::cross3(delr_ss_norm,ay,cosphi1dir);
+
+ delta[0] += cosphi1dir[0] * tpair;
+ delta[1] += cosphi1dir[1] * tpair;
+ delta[2] += cosphi1dir[2] * tpair;
+
+ }
+
+ // cosphi2 torque
+ if (cosphi2) {
+
+ tpair = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2;
+ MathExtra::cross3(delr_ss_norm,by,cosphi2dir);
+
+ deltb[0] -= cosphi2dir[0] * tpair;
+ deltb[1] -= cosphi2dir[1] * tpair;
+ deltb[2] -= cosphi2dir[2] * tpair;
+
+ }
+
+ // increment torques
+ if (newton_bond || a < nlocal) {
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ }
+ if (newton_bond || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ }
+ }
+ }
+ }
+ // end early rejection criteria
+
+ }
+ // end stacking interaction
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(epsilon_st,n+1,n+1,"pair:epsilon_st");
+ memory->create(a_st,n+1,n+1,"pair:a_st");
+ memory->create(cut_st_0,n+1,n+1,"pair:cut_st_0");
+ memory->create(cut_st_c,n+1,n+1,"pair:cut_st_c");
+ memory->create(cut_st_lo,n+1,n+1,"pair:cut_st_lo");
+ memory->create(cut_st_hi,n+1,n+1,"pair:cut_st_hi");
+ memory->create(cut_st_lc,n+1,n+1,"pair:cut_st_lc");
+ memory->create(cut_st_hc,n+1,n+1,"pair:cut_st_hc");
+ memory->create(b_st_lo,n+1,n+1,"pair:b_st_lo");
+ memory->create(b_st_hi,n+1,n+1,"pair:b_st_hi");
+ memory->create(shift_st,n+1,n+1,"pair:shift_st");
+ memory->create(cutsq_st_hc,n+1,n+1,"pair:cutsq_st_hc");
+
+ memory->create(a_st4,n+1,n+1,"pair:a_st4");
+ memory->create(theta_st4_0,n+1,n+1,"pair:theta_st4_0");
+ memory->create(dtheta_st4_ast,n+1,n+1,"pair:dtheta_st4_ast");
+ memory->create(b_st4,n+1,n+1,"pair:b_st4");
+ memory->create(dtheta_st4_c,n+1,n+1,"pair:dtheta_st4_c");
+
+ memory->create(a_st5,n+1,n+1,"pair:a_st5");
+ memory->create(theta_st5_0,n+1,n+1,"pair:theta_st5_0");
+ memory->create(dtheta_st5_ast,n+1,n+1,"pair:dtheta_st5_ast");
+ memory->create(b_st5,n+1,n+1,"pair:b_st5");
+ memory->create(dtheta_st5_c,n+1,n+1,"pair:dtheta_st5_c");
+
+ memory->create(a_st6,n+1,n+1,"pair:a_st6");
+ memory->create(theta_st6_0,n+1,n+1,"pair:theta_st6_0");
+ memory->create(dtheta_st6_ast,n+1,n+1,"pair:dtheta_st6_ast");
+ memory->create(b_st6,n+1,n+1,"pair:b_st6");
+ memory->create(dtheta_st6_c,n+1,n+1,"pair:dtheta_st6_c");
+
+ memory->create(a_st1,n+1,n+1,"pair:a_st1");
+ memory->create(cosphi_st1_ast,n+1,n+1,"pair:cosphi_st1_ast");
+ memory->create(b_st1,n+1,n+1,"pair:b_st1");
+ memory->create(cosphi_st1_c,n+1,n+1,"pair:cosphi_st1_c");
+ memory->create(a_st2,n+1,n+1,"pair:a_st2");
+ memory->create(cosphi_st2_ast,n+1,n+1,"pair:cosphi_st2_ast");
+ memory->create(b_st2,n+1,n+1,"pair:b_st2");
+ memory->create(cosphi_st2_c,n+1,n+1,"pair:cosphi_st2_c");
+
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::coeff(int narg, char **arg)
+{
+ int count;
+
+ if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_stk");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // stacking interaction
+ count = 0;
+
+ double epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one;
+ double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one;
+ double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one;
+
+ double a_st4_one, theta_st4_0_one, dtheta_st4_ast_one;
+ double b_st4_one, dtheta_st4_c_one;
+
+ double a_st5_one, theta_st5_0_one, dtheta_st5_ast_one;
+ double b_st5_one, dtheta_st5_c_one;
+
+ double a_st6_one, theta_st6_0_one, dtheta_st6_ast_one;
+ double b_st6_one, dtheta_st6_c_one;
+
+ double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one;
+ double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one;
+
+ epsilon_st_one = force->numeric(FLERR,arg[2]);
+ a_st_one = force->numeric(FLERR,arg[3]);
+ cut_st_0_one = force->numeric(FLERR,arg[4]);
+ cut_st_c_one = force->numeric(FLERR,arg[5]);
+ cut_st_lo_one = force->numeric(FLERR,arg[6]);
+ cut_st_hi_one = force->numeric(FLERR,arg[7]);
+
+ a_st4_one = force->numeric(FLERR,arg[8]);
+ theta_st4_0_one = force->numeric(FLERR,arg[9]);
+ dtheta_st4_ast_one = force->numeric(FLERR,arg[10]);
+ a_st5_one = force->numeric(FLERR,arg[11]);
+ theta_st5_0_one = force->numeric(FLERR,arg[12]);
+ dtheta_st5_ast_one = force->numeric(FLERR,arg[13]);
+ a_st6_one = force->numeric(FLERR,arg[14]);
+ theta_st6_0_one = force->numeric(FLERR,arg[15]);
+ dtheta_st6_ast_one = force->numeric(FLERR,arg[16]);
+ a_st1_one = force->numeric(FLERR,arg[17]);
+ cosphi_st1_ast_one = force->numeric(FLERR,arg[18]);
+ a_st2_one = force->numeric(FLERR,arg[19]);
+ cosphi_st2_ast_one = force->numeric(FLERR,arg[20]);
+
+ b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+ 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+ (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/
+ (4*((1-exp(-a_st_one*(cut_st_lo_one -cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))-
+ (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one)))));
+
+ cut_st_lc_one = cut_st_lo_one - a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+ (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/b_st_lo_one;
+
+ b_st_hi_one = 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+ 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+ (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/
+ (4*((1-exp(-a_st_one*(cut_st_hi_one -cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))-
+ (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))*
+ (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one)))));
+
+ cut_st_hc_one = cut_st_hi_one - a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+ (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/b_st_hi_one;
+
+ tmp = 1 - exp(-(cut_st_c_one-cut_st_0_one) * a_st_one);
+ shift_st_one = epsilon_st_one * tmp * tmp;
+
+ b_st4_one = a_st4_one*a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one/(1-a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one);
+ dtheta_st4_c_one = 1/(a_st4_one*dtheta_st4_ast_one);
+
+ b_st5_one = a_st5_one*a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one/(1-a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one);
+ dtheta_st5_c_one = 1/(a_st5_one*dtheta_st5_ast_one);
+
+ b_st6_one = a_st6_one*a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one/(1-a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one);
+ dtheta_st6_c_one = 1/(a_st6_one*dtheta_st6_ast_one);
+
+ b_st1_one = a_st1_one*a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one/(1-a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one);
+ cosphi_st1_c_one=1/(a_st1_one*cosphi_st1_ast_one);
+
+ b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one);
+ cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one);
+
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+ epsilon_st[i][j] = epsilon_st_one;
+ a_st[i][j] = a_st_one;
+ cut_st_0[i][j] = cut_st_0_one;
+ cut_st_c[i][j] = cut_st_c_one;
+ cut_st_lo[i][j] = cut_st_lo_one;
+ cut_st_hi[i][j] = cut_st_hi_one;
+ cut_st_lc[i][j] = cut_st_lc_one;
+ cut_st_hc[i][j] = cut_st_hc_one;
+ b_st_lo[i][j] = b_st_lo_one;
+ b_st_hi[i][j] = b_st_hi_one;
+ shift_st[i][j] = shift_st_one;
+
+ a_st4[i][j] = a_st4_one;
+ theta_st4_0[i][j] = theta_st4_0_one;
+ dtheta_st4_ast[i][j] = dtheta_st4_ast_one;
+ b_st4[i][j] = b_st4_one;
+ dtheta_st4_c[i][j] = dtheta_st4_c_one;
+
+ a_st5[i][j] = a_st5_one;
+ theta_st5_0[i][j] = theta_st5_0_one;
+ dtheta_st5_ast[i][j] = dtheta_st5_ast_one;
+ b_st5[i][j] = b_st5_one;
+ dtheta_st5_c[i][j] = dtheta_st5_c_one;
+
+ a_st6[i][j] = a_st6_one;
+ theta_st6_0[i][j] = theta_st6_0_one;
+ dtheta_st6_ast[i][j] = dtheta_st6_ast_one;
+ b_st6[i][j] = b_st6_one;
+ dtheta_st6_c[i][j] = dtheta_st6_c_one;
+
+ a_st1[i][j] = a_st1_one;
+ cosphi_st1_ast[i][j] = cosphi_st1_ast_one;
+ b_st1[i][j] = b_st1_one;
+ cosphi_st1_c[i][j] = cosphi_st1_c_one;
+
+ a_st2[i][j] = a_st2_one;
+ cosphi_st2_ast[i][j] = cosphi_st2_ast_one;
+ b_st2[i][j] = b_st2_one;
+ cosphi_st2_c[i][j] = cosphi_st2_c_one;
+
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_stk");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::init_style()
+{
+ int irequest;
+
+ // request regular neighbor lists
+
+ irequest = neighbor->request(this,instance_me);
+
+}
+
+/* ----------------------------------------------------------------------
+ neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::init_list(int id, NeighList *ptr)
+{
+ if (id == 0) list = ptr;
+ if (id > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxdnaStk::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+ }
+ if (offset_flag) {
+ error->all(FLERR,"Offset not supported in oxDNA");
+ }
+
+ epsilon_st[j][i] = epsilon_st[i][j];
+ a_st[j][i] = a_st[i][j];
+ b_st_lo[j][i] = b_st_lo[i][j];
+ b_st_hi[j][i] = b_st_hi[i][j];
+ cut_st_0[j][i] = cut_st_0[i][j];
+ cut_st_c[j][i] = cut_st_c[i][j];
+ cut_st_lo[j][i] = cut_st_lo[i][j];
+ cut_st_hi[j][i] = cut_st_hi[i][j];
+ cut_st_lc[j][i] = cut_st_lc[i][j];
+ cut_st_hc[j][i] = cut_st_hc[i][j];
+ shift_st[j][i] = shift_st[i][j];
+
+ a_st4[j][i] = a_st4[i][j];
+ theta_st4_0[j][i] = theta_st4_0[i][j];
+ dtheta_st4_ast[j][i] = dtheta_st4_ast[i][j];
+ b_st4[j][i] = b_st4[i][j];
+ dtheta_st4_c[j][i] = dtheta_st4_c[i][j];
+
+ a_st5[j][i] = a_st5[i][j];
+ theta_st5_0[j][i] = theta_st5_0[i][j];
+ dtheta_st5_ast[j][i] = dtheta_st5_ast[i][j];
+ b_st5[j][i] = b_st5[i][j];
+ dtheta_st5_c[j][i] = dtheta_st5_c[i][j];
+
+ a_st6[j][i] = a_st6[i][j];
+ theta_st6_0[j][i] = theta_st6_0[i][j];
+ dtheta_st6_ast[j][i] = dtheta_st6_ast[i][j];
+ b_st6[j][i] = b_st6[i][j];
+ dtheta_st6_c[j][i] = dtheta_st6_c[i][j];
+
+ a_st1[j][i] = a_st1[i][j];
+ cosphi_st1_ast[j][i] = cosphi_st1_ast[i][j];
+ b_st1[j][i] = b_st1[i][j];
+ cosphi_st1_c[j][i] = cosphi_st1_c[i][j];
+
+ a_st2[j][i] = a_st2[i][j];
+ cosphi_st2_ast[j][i] = cosphi_st2_ast[i][j];
+ b_st2[j][i] = b_st2[i][j];
+ cosphi_st2_c[j][i] = cosphi_st2_c[i][j];
+
+ cutsq_st_hc[i][j] = cut_st_hc[i][j]*cut_st_hc[i][j];
+ cutsq_st_hc[j][i] = cutsq_st_hc[i][j];
+
+ // set the master list distance cutoff
+ return cut_st_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+
+ fwrite(&epsilon_st[i][j],sizeof(double),1,fp);
+ fwrite(&a_st[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_0[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_c[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_lo[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_hi[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_lc[i][j],sizeof(double),1,fp);
+ fwrite(&cut_st_hc[i][j],sizeof(double),1,fp);
+ fwrite(&b_st_lo[i][j],sizeof(double),1,fp);
+ fwrite(&b_st_hi[i][j],sizeof(double),1,fp);
+ fwrite(&shift_st[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_st4[i][j],sizeof(double),1,fp);
+ fwrite(&theta_st4_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st4_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_st4[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st4_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_st5[i][j],sizeof(double),1,fp);
+ fwrite(&theta_st5_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st5_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_st5[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st5_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_st6[i][j],sizeof(double),1,fp);
+ fwrite(&theta_st6_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st6_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_st6[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_st6_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_st1[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_st1_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_st1[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_st1_c[i][j],sizeof(double),1,fp);
+ fwrite(&a_st2[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_st2_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_st2[i][j],sizeof(double),1,fp);
+ fwrite(&cosphi_st2_c[i][j],sizeof(double),1,fp);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+
+ fread(&epsilon_st[i][j],sizeof(double),1,fp);
+ fread(&a_st[i][j],sizeof(double),1,fp);
+ fread(&cut_st_0[i][j],sizeof(double),1,fp);
+ fread(&cut_st_c[i][j],sizeof(double),1,fp);
+ fread(&cut_st_lo[i][j],sizeof(double),1,fp);
+ fread(&cut_st_hi[i][j],sizeof(double),1,fp);
+ fread(&cut_st_lc[i][j],sizeof(double),1,fp);
+ fread(&cut_st_hc[i][j],sizeof(double),1,fp);
+ fread(&b_st_lo[i][j],sizeof(double),1,fp);
+ fread(&b_st_hi[i][j],sizeof(double),1,fp);
+ fread(&shift_st[i][j],sizeof(double),1,fp);
+
+ fread(&a_st4[i][j],sizeof(double),1,fp);
+ fread(&theta_st4_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st4_ast[i][j],sizeof(double),1,fp);
+ fread(&b_st4[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st4_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_st5[i][j],sizeof(double),1,fp);
+ fread(&theta_st5_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st5_ast[i][j],sizeof(double),1,fp);
+ fread(&b_st5[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st5_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_st6[i][j],sizeof(double),1,fp);
+ fread(&theta_st6_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st6_ast[i][j],sizeof(double),1,fp);
+ fread(&b_st6[i][j],sizeof(double),1,fp);
+ fread(&dtheta_st6_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_st1[i][j],sizeof(double),1,fp);
+ fread(&cosphi_st1_ast[i][j],sizeof(double),1,fp);
+ fread(&b_st1[i][j],sizeof(double),1,fp);
+ fread(&cosphi_st1_c[i][j],sizeof(double),1,fp);
+ fread(&a_st2[i][j],sizeof(double),1,fp);
+ fread(&cosphi_st2_ast[i][j],sizeof(double),1,fp);
+ fread(&b_st2[i][j],sizeof(double),1,fp);
+ fread(&cosphi_st2_c[i][j],sizeof(double),1,fp);
+
+ }
+
+ MPI_Bcast(&epsilon_st[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&a_st[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_lc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_st_hc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&shift_st[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_st4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_st4_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st4_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st4_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_st5[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_st5_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st5_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st5[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st5_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_st6[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_st6_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st6_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st6[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_st6_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_st1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_st1_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_st1_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&a_st2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_st2_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_st2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cosphi_st2_c[i][j],1,MPI_DOUBLE,0,world);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::write_restart_settings(FILE *fp)
+{
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d\
+ %g %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g\
+ \n",i,
+ epsilon_st[i][i],a_st[i][i],cut_st_0[i][i],cut_st_c[i][i],cut_st_lo[i][i],cut_st_hi[i][i],
+ cut_st_lc[i][i],cut_st_hc[i][i],b_st_lo[i][i],b_st_hi[i][i],shift_st[i][i],
+ a_st4[i][i],theta_st4_0[i][i],dtheta_st4_ast[i][i],b_st4[i][i],dtheta_st4_c[i][i],
+ a_st5[i][i],theta_st5_0[i][i],dtheta_st5_ast[i][i],b_st5[i][i],dtheta_st5_c[i][i],
+ a_st6[i][i],theta_st6_0[i][i],dtheta_st6_ast[i][i],b_st6[i][i],dtheta_st6_c[i][i],
+ a_st1[i][i],cosphi_st1_ast[i][i],b_st1[i][i], cosphi_st1_c[i][i],
+ a_st2[i][i],cosphi_st2_ast[i][i],b_st2[i][i], cosphi_st2_c[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d\
+ %g %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g\
+ \n",i,j,
+ epsilon_st[i][j],a_st[i][j],cut_st_0[i][j],cut_st_c[i][j],cut_st_lo[i][j],cut_st_hi[i][j],
+ cut_st_lc[i][j],cut_st_hc[i][j],b_st_lo[i][j],b_st_hi[i][j],shift_st[i][j],
+ a_st4[i][j],theta_st4_0[i][j],dtheta_st4_ast[i][j],b_st4[i][j],dtheta_st4_c[i][j],
+ a_st5[i][j],theta_st5_0[i][j],dtheta_st5_ast[i][j],b_st5[i][j],dtheta_st5_c[i][j],
+ a_st6[i][j],theta_st6_0[i][j],dtheta_st6_ast[i][j],b_st6[i][j],dtheta_st6_c[i][j],
+ a_st1[i][j],cosphi_st1_ast[i][j],b_st1[i][j],cosphi_st1_c[i][j],
+ a_st2[i][j],cosphi_st2_ast[i][j],b_st2[i][j],cosphi_st2_c[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxdnaStk::extract(const char *str, int &dim)
+{
+ dim = 2;
+
+ if (strcmp(str,"epsilon_st") == 0) return (void *) epsilon_st;
+ if (strcmp(str,"a_st") == 0) return (void *) a_st;
+ if (strcmp(str,"cut_st_0") == 0) return (void *) cut_st_0;
+ if (strcmp(str,"cut_st_c") == 0) return (void *) cut_st_c;
+ if (strcmp(str,"cut_st_lo") == 0) return (void *) cut_st_lo;
+ if (strcmp(str,"cut_st_hi") == 0) return (void *) cut_st_hi;
+ if (strcmp(str,"cut_st_lc") == 0) return (void *) cut_st_lc;
+ if (strcmp(str,"cut_st_hc") == 0) return (void *) cut_st_hc;
+ if (strcmp(str,"b_st_lo") == 0) return (void *) b_st_lo;
+ if (strcmp(str,"b_st_hi") == 0) return (void *) b_st_hi;
+ if (strcmp(str,"shift_st") == 0) return (void *) shift_st;
+
+ if (strcmp(str,"a_st4") == 0) return (void *) a_st4;
+ if (strcmp(str,"theta_st4_0") == 0) return (void *) theta_st4_0;
+ if (strcmp(str,"dtheta_st4_ast") == 0) return (void *) dtheta_st4_ast;
+ if (strcmp(str,"b_st4") == 0) return (void *) b_st4;
+ if (strcmp(str,"dtheta_st4_c") == 0) return (void *) dtheta_st4_c;
+
+ if (strcmp(str,"a_st5") == 0) return (void *) a_st5;
+ if (strcmp(str,"theta_st5_0") == 0) return (void *) theta_st5_0;
+ if (strcmp(str,"dtheta_st5_ast") == 0) return (void *) dtheta_st5_ast;
+ if (strcmp(str,"b_st5") == 0) return (void *) b_st5;
+ if (strcmp(str,"dtheta_st5_c") == 0) return (void *) dtheta_st5_c;
+
+ if (strcmp(str,"a_st6") == 0) return (void *) a_st6;
+ if (strcmp(str,"theta_st6_0") == 0) return (void *) theta_st6_0;
+ if (strcmp(str,"dtheta_st6_ast") == 0) return (void *) dtheta_st6_ast;
+ if (strcmp(str,"b_st6") == 0) return (void *) b_st6;
+ if (strcmp(str,"dtheta_st6_c") == 0) return (void *) dtheta_st6_c;
+
+ if (strcmp(str,"a_st1") == 0) return (void *) a_st1;
+ if (strcmp(str,"cosphi_st1_ast") == 0) return (void *) cosphi_st1_ast;
+ if (strcmp(str,"b_st1") == 0) return (void *) b_st1;
+ if (strcmp(str,"cosphi_st1_c") == 0) return (void *) cosphi_st1_c;
+
+ if (strcmp(str,"a_st2") == 0) return (void *) a_st2;
+ if (strcmp(str,"cosphi_st2_ast") == 0) return (void *) cosphi_st2_ast;
+ if (strcmp(str,"b_st2") == 0) return (void *) b_st2;
+ if (strcmp(str,"cosphi_st2_c") == 0) return (void *) cosphi_st2_c;
+
+ return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h
new file mode 100644
index 0000000000000000000000000000000000000000..7870421950a2accbc0e9d6fa51a7d6ad67153cb6
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_stk.h
@@ -0,0 +1,83 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxdna_stk,PairOxdnaStk)
+
+#else
+
+#ifndef LMP_PAIR_OXDNA_STK_H
+#define LMP_PAIR_OXDNA_STK_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxdnaStk : public Pair {
+ public:
+ PairOxdnaStk(class LAMMPS *);
+ virtual ~PairOxdnaStk();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void init_list(int, class NeighList *);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ void *extract(const char *, int &);
+
+ protected:
+ // stacking interaction
+ double **epsilon_st, **a_st, **cut_st_0, **cut_st_c;
+ double **cut_st_lo, **cut_st_hi;
+ double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st;
+ double **cutsq_st_hc;
+ double **a_st4, **theta_st4_0, **dtheta_st4_ast;
+ double **b_st4, **dtheta_st4_c;
+ double **a_st5, **theta_st5_0, **dtheta_st5_ast;
+ double **b_st5, **dtheta_st5_c;
+ double **a_st6, **theta_st6_0, **dtheta_st6_ast;
+ double **b_st6, **dtheta_st6_c;
+ double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c;
+ double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c;
+
+ virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..abd23d9b4607352b9f034677aa91253a91a60ba6
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -0,0 +1,1191 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_oxdna_xstk.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaXstk::PairOxdnaXstk(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxdnaXstk::~PairOxdnaXstk()
+{
+ if (allocated) {
+
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(k_xst);
+ memory->destroy(cut_xst_0);
+ memory->destroy(cut_xst_c);
+ memory->destroy(cut_xst_lo);
+ memory->destroy(cut_xst_hi);
+ memory->destroy(cut_xst_lc);
+ memory->destroy(cut_xst_hc);
+ memory->destroy(b_xst_lo);
+ memory->destroy(b_xst_hi);
+
+ memory->destroy(a_xst1);
+ memory->destroy(theta_xst1_0);
+ memory->destroy(dtheta_xst1_ast);
+ memory->destroy(b_xst1);
+ memory->destroy(dtheta_xst1_c);
+
+ memory->destroy(a_xst2);
+ memory->destroy(theta_xst2_0);
+ memory->destroy(dtheta_xst2_ast);
+ memory->destroy(b_xst2);
+ memory->destroy(dtheta_xst2_c);
+
+ memory->destroy(a_xst3);
+ memory->destroy(theta_xst3_0);
+ memory->destroy(dtheta_xst3_ast);
+ memory->destroy(b_xst3);
+ memory->destroy(dtheta_xst3_c);
+
+ memory->destroy(a_xst4);
+ memory->destroy(theta_xst4_0);
+ memory->destroy(dtheta_xst4_ast);
+ memory->destroy(b_xst4);
+ memory->destroy(dtheta_xst4_c);
+
+ memory->destroy(a_xst7);
+ memory->destroy(theta_xst7_0);
+ memory->destroy(dtheta_xst7_ast);
+ memory->destroy(b_xst7);
+ memory->destroy(dtheta_xst7_c);
+
+ memory->destroy(a_xst8);
+ memory->destroy(theta_xst8_0);
+ memory->destroy(dtheta_xst8_ast);
+ memory->destroy(b_xst8);
+ memory->destroy(dtheta_xst8_c);
+
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute function for oxDNA pair interactions
+ hb=hydrogen bonding site
+
+ NOTE: The cross-stacking interaction takes place between hb sites
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::compute(int eflag, int vflag)
+{
+
+ double delf[3],delta[3],deltb[3]; // force, torque increment;
+ double evdwl,fpair,finc,tpair,factor_lj;
+ double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb;
+ double theta1,t1dir[3],cost1;
+ double theta2,t2dir[3],cost2;
+ double theta3,t3dir[3],cost3;
+ double theta4,theta4p,t4dir[3],cost4;
+ double theta7,theta7p,t7dir[3],cost7;
+ double theta8,theta8p,t8dir[3],cost8;
+
+ // distance COM-h-bonding site
+ double d_chb=0.56;
+ // vectors COM-h-bonding site in lab frame
+ double ra_chb[3],rb_chb[3];
+
+ // quaternions and Cartesian unit vectors in lab frame
+ double *qa,ax[3],ay[3],az[3];
+ double *qb,bx[3],by[3],bz[3];
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **torque = atom->torque;
+ int *type = atom->type;
+
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ int *alist,*blist,*numneigh,**firstneigh;
+ double *special_lj = force->special_lj;
+
+ AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+ AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+ int a,b,ia,ib,anum,bnum,atype,btype;
+
+ double f2,f4t1,f4t4,f4t2,f4t3,f4t7,f4t8;
+ double df2,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8,rsint;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ anum = list->inum;
+ alist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over pair interaction neighbours of my atoms
+
+ for (ia = 0; ia < anum; ia++) {
+
+ a = alist[ia];
+ atype = type[a];
+
+ qa=bonus[a].quat;
+ MathExtra::q_to_exyz(qa,ax,ay,az);
+
+ ra_chb[0] = d_chb*ax[0];
+ ra_chb[1] = d_chb*ax[1];
+ ra_chb[2] = d_chb*ax[2];
+
+ blist = firstneigh[a];
+ bnum = numneigh[a];
+
+ for (ib = 0; ib < bnum; ib++) {
+
+ b = blist[ib];
+ factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours
+ b &= NEIGHMASK;
+
+ btype = type[b];
+
+ qb=bonus[b].quat;
+ MathExtra::q_to_exyz(qb,bx,by,bz);
+
+ rb_chb[0] = d_chb*bx[0];
+ rb_chb[1] = d_chb*bx[1];
+ rb_chb[2] = d_chb*bx[2];
+
+ // vector h-bonding site b to a
+ delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0];
+ delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1];
+ delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2];
+
+ rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2];
+ r_hb = sqrt(rsq_hb);
+ rinv_hb = 1.0/r_hb;
+
+ delr_hb_norm[0] = delr_hb[0] * rinv_hb;
+ delr_hb_norm[1] = delr_hb[1] * rinv_hb;
+ delr_hb_norm[2] = delr_hb[2] * rinv_hb;
+
+ f2 = F2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype],
+ cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype],
+ b_xst_lo[atype][btype], b_xst_hi[atype][btype], cut_xst_c[atype][btype]);
+
+ // early rejection criterium
+ if (f2) {
+
+ cost1 = -1.0*MathExtra::dot3(ax,bx);
+ if (cost1 > 1.0) cost1 = 1.0;
+ if (cost1 < -1.0) cost1 = -1.0;
+ theta1 = acos(cost1);
+
+ f4t1 = F4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype],
+ b_xst1[atype][btype], dtheta_xst1_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t1) {
+
+ cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm);
+ if (cost2 > 1.0) cost2 = 1.0;
+ if (cost2 < -1.0) cost2 = -1.0;
+ theta2 = acos(cost2);
+
+ f4t2 = F4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype],
+ b_xst2[atype][btype], dtheta_xst2_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t2) {
+
+ cost3 = MathExtra::dot3(bx,delr_hb_norm);
+ if (cost3 > 1.0) cost3 = 1.0;
+ if (cost3 < -1.0) cost3 = -1.0;
+ theta3 = acos(cost3);
+
+ f4t3 = F4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype],
+ b_xst3[atype][btype], dtheta_xst3_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t3) {
+
+ cost4 = MathExtra::dot3(az,bz);
+ if (cost4 > 1.0) cost4 = 1.0;
+ if (cost4 < -1.0) cost4 = -1.0;
+ theta4 = acos(cost4);
+ theta4p = MY_PI - theta4;
+
+ f4t4 = F4(theta4, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype],
+ b_xst4[atype][btype], dtheta_xst4_c[atype][btype]) +
+ F4(theta4p, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype],
+ b_xst4[atype][btype], dtheta_xst4_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t4) {
+
+ cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm);
+ if (cost7 > 1.0) cost7 = 1.0;
+ if (cost7 < -1.0) cost7 = -1.0;
+ theta7 = acos(cost7);
+ theta7p = MY_PI - theta7;
+
+ f4t7 = F4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+ b_xst7[atype][btype], dtheta_xst7_c[atype][btype]) +
+ F4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+ b_xst7[atype][btype], dtheta_xst7_c[atype][btype]);
+
+ // early rejection criterium
+ if (f4t7) {
+
+ cost8 = MathExtra::dot3(bz,delr_hb_norm);
+ if (cost8 > 1.0) cost8 = 1.0;
+ if (cost8 < -1.0) cost8 = -1.0;
+ theta8 = acos(cost8);
+ theta8p = MY_PI -theta8;
+
+ f4t8 = F4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+ b_xst8[atype][btype], dtheta_xst8_c[atype][btype]) +
+ F4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+ b_xst8[atype][btype], dtheta_xst8_c[atype][btype]);
+
+
+ evdwl = f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+
+
+ // early rejection criterium
+ if (evdwl) {
+
+ df2 = DF2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype],
+ cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype],
+ b_xst_lo[atype][btype], b_xst_hi[atype][btype]);
+
+ df4t1 = DF4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype],
+ b_xst1[atype][btype], dtheta_xst1_c[atype][btype])/sin(theta1);
+
+ df4t2 = DF4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype],
+ b_xst2[atype][btype], dtheta_xst2_c[atype][btype])/sin(theta2);
+
+ df4t3 = DF4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype],
+ b_xst3[atype][btype], dtheta_xst3_c[atype][btype])/sin(theta3);
+
+ rsint = 1.0/sin(theta4);
+ df4t4 = DF4(theta4, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype],
+ b_xst4[atype][btype], dtheta_xst4_c[atype][btype])*rsint -
+ DF4(theta4p, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype],
+ b_xst4[atype][btype], dtheta_xst4_c[atype][btype])*rsint;
+
+ rsint = 1.0/sin(theta7);
+ df4t7 = DF4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+ b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint -
+ DF4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+ b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint;
+
+ rsint = 1.0/sin(theta8);
+ df4t8 = DF4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+ b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint -
+ DF4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+ b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint;
+
+ // force, torque and virial contribution for forces between h-bonding sites
+
+ fpair = 0.0;
+
+ delf[0] = 0.0;
+ delf[1] = 0.0;
+ delf[2] = 0.0;
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // radial force
+ finc = -df2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb *factor_lj;
+ fpair += finc;
+
+ delf[0] += delr_hb[0] * finc;
+ delf[1] += delr_hb[1] * finc;
+ delf[2] += delr_hb[2] * finc;
+
+ // theta2 force
+ if (theta2) {
+
+ finc = -f2 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc;
+
+ }
+
+ // theta3 force
+ if (theta3) {
+
+ finc = -f2 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc;
+
+ }
+
+ // theta7 force
+ if (theta7) {
+
+ finc = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc;
+
+ }
+
+ // theta8 force
+ if (theta8) {
+
+ finc = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * rinv_hb * factor_lj;
+ fpair += finc;
+
+ delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc;
+ delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc;
+ delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc;
+
+ }
+
+ // increment forces and torques
+
+ f[a][0] += delf[0];
+ f[a][1] += delf[1];
+ f[a][2] += delf[2];
+
+ MathExtra::cross3(ra_chb,delf,delta);
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ f[b][0] -= delf[0];
+ f[b][1] -= delf[1];
+ f[b][2] -= delf[2];
+
+
+ MathExtra::cross3(rb_chb,delf,deltb);
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+ // increment energy and virial
+ if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]);
+
+ // pure torques not expressible as r x f
+
+ delta[0] = 0.0;
+ delta[1] = 0.0;
+ delta[2] = 0.0;
+ deltb[0] = 0.0;
+ deltb[1] = 0.0;
+ deltb[2] = 0.0;
+
+ // theta1 torque
+ if (theta1) {
+
+ tpair = -f2 * df4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(ax,bx,t1dir);
+
+ delta[0] += t1dir[0]*tpair;
+ delta[1] += t1dir[1]*tpair;
+ delta[2] += t1dir[2]*tpair;
+
+ deltb[0] += t1dir[0]*tpair;
+ deltb[1] += t1dir[1]*tpair;
+ deltb[2] += t1dir[2]*tpair;
+
+ }
+
+ // theta2 torque
+ if (theta2) {
+
+ tpair = -f2 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(ax,delr_hb_norm,t2dir);
+
+ delta[0] += t2dir[0]*tpair;
+ delta[1] += t2dir[1]*tpair;
+ delta[2] += t2dir[2]*tpair;
+
+ }
+
+ // theta3 torque
+ if (theta3) {
+
+ tpair = -f2 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(bx,delr_hb_norm,t3dir);
+
+ deltb[0] += t3dir[0]*tpair;
+ deltb[1] += t3dir[1]*tpair;
+ deltb[2] += t3dir[2]*tpair;
+
+ }
+
+ // theta4 torque
+ if (theta4 && theta4p) {
+
+ tpair = -f2 * f4t1 * f4t2 * f4t3 * df4t4 * f4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(bz,az,t4dir);
+
+ delta[0] += t4dir[0]*tpair;
+ delta[1] += t4dir[1]*tpair;
+ delta[2] += t4dir[2]*tpair;
+
+ deltb[0] += t4dir[0]*tpair;
+ deltb[1] += t4dir[1]*tpair;
+ deltb[2] += t4dir[2]*tpair;
+
+ }
+
+ // theta7 torque
+ if (theta7) {
+
+ tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * factor_lj;
+ MathExtra::cross3(az,delr_hb_norm,t7dir);
+
+ delta[0] += t7dir[0]*tpair;
+ delta[1] += t7dir[1]*tpair;
+ delta[2] += t7dir[2]*tpair;
+
+ }
+
+ // theta8 torque
+ if (theta8) {
+
+ tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * factor_lj;
+ MathExtra::cross3(bz,delr_hb_norm,t8dir);
+
+ deltb[0] += t8dir[0]*tpair;
+ deltb[1] += t8dir[1]*tpair;
+ deltb[2] += t8dir[2]*tpair;
+
+ }
+
+ // increment torques
+
+ torque[a][0] += delta[0];
+ torque[a][1] += delta[1];
+ torque[a][2] += delta[2];
+
+ if (newton_pair || b < nlocal) {
+
+ torque[b][0] -= deltb[0];
+ torque[b][1] -= deltb[1];
+ torque[b][2] -= deltb[2];
+
+ }
+
+
+ }
+ }
+ }
+ }
+ }
+ }
+ }// end early rejection criteria
+
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(k_xst,n+1,n+1,"pair:k_xst");
+ memory->create(cut_xst_0,n+1,n+1,"pair:cut_xst_0");
+ memory->create(cut_xst_c,n+1,n+1,"pair:cut_xst_c");
+ memory->create(cut_xst_lo,n+1,n+1,"pair:cut_xst_lo");
+ memory->create(cut_xst_hi,n+1,n+1,"pair:cut_xst_hi");
+ memory->create(cut_xst_lc,n+1,n+1,"pair:cut_xst_lc");
+ memory->create(cut_xst_hc,n+1,n+1,"pair:cut_xst_hc");
+ memory->create(b_xst_lo,n+1,n+1,"pair:b_xst_lo");
+ memory->create(b_xst_hi,n+1,n+1,"pair:b_xst_hi");
+ memory->create(cutsq_xst_hc,n+1,n+1,"pair:cutsq_xst_hc");
+
+ memory->create(a_xst1,n+1,n+1,"pair:a_xst1");
+ memory->create(theta_xst1_0,n+1,n+1,"pair:theta_xst1_0");
+ memory->create(dtheta_xst1_ast,n+1,n+1,"pair:dtheta_xst1_ast");
+ memory->create(b_xst1,n+1,n+1,"pair:b_xst1");
+ memory->create(dtheta_xst1_c,n+1,n+1,"pair:dtheta_xst1_c");
+
+ memory->create(a_xst2,n+1,n+1,"pair:a_xst2");
+ memory->create(theta_xst2_0,n+1,n+1,"pair:theta_xst2_0");
+ memory->create(dtheta_xst2_ast,n+1,n+1,"pair:dtheta_xst2_ast");
+ memory->create(b_xst2,n+1,n+1,"pair:b_xst2");
+ memory->create(dtheta_xst2_c,n+1,n+1,"pair:dtheta_xst2_c");
+
+ memory->create(a_xst3,n+1,n+1,"pair:a_xst3");
+ memory->create(theta_xst3_0,n+1,n+1,"pair:theta_xst3_0");
+ memory->create(dtheta_xst3_ast,n+1,n+1,"pair:dtheta_xst3_ast");
+ memory->create(b_xst3,n+1,n+1,"pair:b_xst3");
+ memory->create(dtheta_xst3_c,n+1,n+1,"pair:dtheta_xst3_c");
+
+ memory->create(a_xst4,n+1,n+1,"pair:a_xst4");
+ memory->create(theta_xst4_0,n+1,n+1,"pair:theta_xst4_0");
+ memory->create(dtheta_xst4_ast,n+1,n+1,"pair:dtheta_xst4_ast");
+ memory->create(b_xst4,n+1,n+1,"pair:b_xst4");
+ memory->create(dtheta_xst4_c,n+1,n+1,"pair:dtheta_xst4_c");
+
+ memory->create(a_xst7,n+1,n+1,"pair:a_xst7");
+ memory->create(theta_xst7_0,n+1,n+1,"pair:theta_xst7_0");
+ memory->create(dtheta_xst7_ast,n+1,n+1,"pair:dtheta_xst7_ast");
+ memory->create(b_xst7,n+1,n+1,"pair:b_xst7");
+ memory->create(dtheta_xst7_c,n+1,n+1,"pair:dtheta_xst7_c");
+
+ memory->create(a_xst8,n+1,n+1,"pair:a_xst8");
+ memory->create(theta_xst8_0,n+1,n+1,"pair:theta_xst8_0");
+ memory->create(dtheta_xst8_ast,n+1,n+1,"pair:dtheta_xst8_ast");
+ memory->create(b_xst8,n+1,n+1,"pair:b_xst8");
+ memory->create(dtheta_xst8_c,n+1,n+1,"pair:dtheta_xst8_c");
+
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::coeff(int narg, char **arg)
+{
+ int count;
+
+ if (narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstk");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // cross-stacking interaction
+ count = 0;
+
+ double k_xst_one, cut_xst_0_one, cut_xst_c_one, cut_xst_lo_one, cut_xst_hi_one;
+ double b_xst_lo_one, b_xst_hi_one, cut_xst_lc_one, cut_xst_hc_one;
+
+ double a_xst1_one, theta_xst1_0_one, dtheta_xst1_ast_one;
+ double b_xst1_one, dtheta_xst1_c_one;
+
+ double a_xst2_one, theta_xst2_0_one, dtheta_xst2_ast_one;
+ double b_xst2_one, dtheta_xst2_c_one;
+
+ double a_xst3_one, theta_xst3_0_one, dtheta_xst3_ast_one;
+ double b_xst3_one, dtheta_xst3_c_one;
+
+ double a_xst4_one, theta_xst4_0_one, dtheta_xst4_ast_one;
+ double b_xst4_one, dtheta_xst4_c_one;
+
+ double a_xst7_one, theta_xst7_0_one, dtheta_xst7_ast_one;
+ double b_xst7_one, dtheta_xst7_c_one;
+
+ double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one;
+ double b_xst8_one, dtheta_xst8_c_one;
+
+ k_xst_one = force->numeric(FLERR,arg[2]);
+ cut_xst_0_one = force->numeric(FLERR,arg[3]);
+ cut_xst_c_one = force->numeric(FLERR,arg[4]);
+ cut_xst_lo_one = force->numeric(FLERR,arg[5]);
+ cut_xst_hi_one = force->numeric(FLERR,arg[6]);
+
+ a_xst1_one = force->numeric(FLERR,arg[7]);
+ theta_xst1_0_one = force->numeric(FLERR,arg[8]);
+ dtheta_xst1_ast_one = force->numeric(FLERR,arg[9]);
+
+ a_xst2_one = force->numeric(FLERR,arg[10]);
+ theta_xst2_0_one = force->numeric(FLERR,arg[11]);
+ dtheta_xst2_ast_one = force->numeric(FLERR,arg[12]);
+
+ a_xst3_one = force->numeric(FLERR,arg[13]);
+ theta_xst3_0_one = force->numeric(FLERR,arg[14]);
+ dtheta_xst3_ast_one = force->numeric(FLERR,arg[15]);
+
+ a_xst4_one = force->numeric(FLERR,arg[16]);
+ theta_xst4_0_one = force->numeric(FLERR,arg[17]);
+ dtheta_xst4_ast_one = force->numeric(FLERR,arg[18]);
+
+ a_xst7_one = force->numeric(FLERR,arg[19]);
+ theta_xst7_0_one = force->numeric(FLERR,arg[20]);
+ dtheta_xst7_ast_one = force->numeric(FLERR,arg[21]);
+
+ a_xst8_one = force->numeric(FLERR,arg[22]);
+ theta_xst8_0_one = force->numeric(FLERR,arg[23]);
+ dtheta_xst8_ast_one = force->numeric(FLERR,arg[24]);
+
+
+ b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/
+ (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
+ k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
+
+ cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
+
+ b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
+ (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
+ k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
+
+ cut_xst_hc_one = cut_xst_hi_one - 0.5* (cut_xst_hi_one - cut_xst_0_one)/b_xst_hi_one;
+
+
+ b_xst1_one = a_xst1_one*a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one/(1-a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one);
+ dtheta_xst1_c_one = 1/(a_xst1_one*dtheta_xst1_ast_one);
+
+ b_xst2_one = a_xst2_one*a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one/(1-a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one);
+ dtheta_xst2_c_one = 1/(a_xst2_one*dtheta_xst2_ast_one);
+
+ b_xst3_one = a_xst3_one*a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one/(1-a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one);
+ dtheta_xst3_c_one = 1/(a_xst3_one*dtheta_xst3_ast_one);
+
+ b_xst4_one = a_xst4_one*a_xst4_one*dtheta_xst4_ast_one*dtheta_xst4_ast_one/(1-a_xst4_one*dtheta_xst4_ast_one*dtheta_xst4_ast_one);
+ dtheta_xst4_c_one = 1/(a_xst4_one*dtheta_xst4_ast_one);
+
+ b_xst7_one = a_xst7_one*a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one/(1-a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one);
+ dtheta_xst7_c_one = 1/(a_xst7_one*dtheta_xst7_ast_one);
+
+ b_xst8_one = a_xst8_one*a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one/(1-a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one);
+ dtheta_xst8_c_one = 1/(a_xst8_one*dtheta_xst8_ast_one);
+
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+ k_xst[i][j] = k_xst_one;
+ cut_xst_0[i][j] = cut_xst_0_one;
+ cut_xst_c[i][j] = cut_xst_c_one;
+ cut_xst_lo[i][j] = cut_xst_lo_one;
+ cut_xst_hi[i][j] = cut_xst_hi_one;
+ cut_xst_lc[i][j] = cut_xst_lc_one;
+ cut_xst_hc[i][j] = cut_xst_hc_one;
+ b_xst_lo[i][j] = b_xst_lo_one;
+ b_xst_hi[i][j] = b_xst_hi_one;
+
+ a_xst1[i][j] = a_xst1_one;
+ theta_xst1_0[i][j] = theta_xst1_0_one;
+ dtheta_xst1_ast[i][j] = dtheta_xst1_ast_one;
+ b_xst1[i][j] = b_xst1_one;
+ dtheta_xst1_c[i][j] = dtheta_xst1_c_one;
+
+ a_xst2[i][j] = a_xst2_one;
+ theta_xst2_0[i][j] = theta_xst2_0_one;
+ dtheta_xst2_ast[i][j] = dtheta_xst2_ast_one;
+ b_xst2[i][j] = b_xst2_one;
+ dtheta_xst2_c[i][j] = dtheta_xst2_c_one;
+
+ a_xst3[i][j] = a_xst3_one;
+ theta_xst3_0[i][j] = theta_xst3_0_one;
+ dtheta_xst3_ast[i][j] = dtheta_xst3_ast_one;
+ b_xst3[i][j] = b_xst3_one;
+ dtheta_xst3_c[i][j] = dtheta_xst3_c_one;
+
+ a_xst4[i][j] = a_xst4_one;
+ theta_xst4_0[i][j] = theta_xst4_0_one;
+ dtheta_xst4_ast[i][j] = dtheta_xst4_ast_one;
+ b_xst4[i][j] = b_xst4_one;
+ dtheta_xst4_c[i][j] = dtheta_xst4_c_one;
+
+ a_xst7[i][j] = a_xst7_one;
+ theta_xst7_0[i][j] = theta_xst7_0_one;
+ dtheta_xst7_ast[i][j] = dtheta_xst7_ast_one;
+ b_xst7[i][j] = b_xst7_one;
+ dtheta_xst7_c[i][j] = dtheta_xst7_c_one;
+
+ a_xst8[i][j] = a_xst8_one;
+ theta_xst8_0[i][j] = theta_xst8_0_one;
+ dtheta_xst8_ast[i][j] = dtheta_xst8_ast_one;
+ b_xst8[i][j] = b_xst8_one;
+ dtheta_xst8_c[i][j] = dtheta_xst8_c_one;
+
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstk");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::init_style()
+{
+ int irequest;
+
+ // request regular neighbor lists
+
+ irequest = neighbor->request(this,instance_me);
+
+}
+
+/* ----------------------------------------------------------------------
+ neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::init_list(int id, NeighList *ptr)
+{
+ if (id == 0) list = ptr;
+ if (id > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxdnaXstk::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+ }
+ if (offset_flag) {
+ error->all(FLERR,"Offset not supported in oxDNA");
+ }
+
+ k_xst[j][i] = k_xst[i][j];
+ cut_xst_0[j][i] = cut_xst_0[i][j];
+ cut_xst_c[j][i] = cut_xst_c[i][j];
+ cut_xst_lo[j][i] = cut_xst_lo[i][j];
+ cut_xst_hi[j][i] = cut_xst_hi[i][j];
+ b_xst_lo[j][i] = b_xst_lo[i][j];
+ b_xst_hi[j][i] = b_xst_hi[i][j];
+ cut_xst_lc[j][i] = cut_xst_lc[i][j];
+ cut_xst_hc[j][i] = cut_xst_hc[i][j];
+
+ a_xst1[j][i] = a_xst1[i][j];
+ theta_xst1_0[j][i] = theta_xst1_0[i][j];
+ dtheta_xst1_ast[j][i] = dtheta_xst1_ast[i][j];
+ b_xst1[j][i] = b_xst1[i][j];
+ dtheta_xst1_c[j][i] = dtheta_xst1_c[i][j];
+
+ a_xst2[j][i] = a_xst2[i][j];
+ theta_xst2_0[j][i] = theta_xst2_0[i][j];
+ dtheta_xst2_ast[j][i] = dtheta_xst2_ast[i][j];
+ b_xst2[j][i] = b_xst2[i][j];
+ dtheta_xst2_c[j][i] = dtheta_xst2_c[i][j];
+
+ a_xst3[j][i] = a_xst3[i][j];
+ theta_xst3_0[j][i] = theta_xst3_0[i][j];
+ dtheta_xst3_ast[j][i] = dtheta_xst3_ast[i][j];
+ b_xst3[j][i] = b_xst3[i][j];
+ dtheta_xst3_c[j][i] = dtheta_xst3_c[i][j];
+
+ a_xst4[j][i] = a_xst4[i][j];
+ theta_xst4_0[j][i] = theta_xst4_0[i][j];
+ dtheta_xst4_ast[j][i] = dtheta_xst4_ast[i][j];
+ b_xst4[j][i] = b_xst4[i][j];
+ dtheta_xst4_c[j][i] = dtheta_xst4_c[i][j];
+
+ a_xst7[j][i] = a_xst7[i][j];
+ theta_xst7_0[j][i] = theta_xst7_0[i][j];
+ dtheta_xst7_ast[j][i] = dtheta_xst7_ast[i][j];
+ b_xst7[j][i] = b_xst7[i][j];
+ dtheta_xst7_c[j][i] = dtheta_xst7_c[i][j];
+
+ a_xst8[j][i] = a_xst8[i][j];
+ theta_xst8_0[j][i] = theta_xst8_0[i][j];
+ dtheta_xst8_ast[j][i] = dtheta_xst8_ast[i][j];
+ b_xst8[j][i] = b_xst8[i][j];
+ dtheta_xst8_c[j][i] = dtheta_xst8_c[i][j];
+
+ cutsq_xst_hc[i][j] = cut_xst_hc[i][j]*cut_xst_hc[i][j];
+ cutsq_xst_hc[j][i] = cutsq_xst_hc[i][j];
+
+ // set the master list distance cutoff
+ return cut_xst_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+
+ fwrite(&k_xst[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_0[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_c[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_lo[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_hi[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_lc[i][j],sizeof(double),1,fp);
+ fwrite(&cut_xst_hc[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst_lo[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst_hi[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst1[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst1_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst1_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst1[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst1_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst2[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst2_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst2_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst2[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst2_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst3[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst3_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst3_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst3[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst3_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst4[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst4_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst4_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst4[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst4_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst7[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst7_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst7_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst7[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst7_c[i][j],sizeof(double),1,fp);
+
+ fwrite(&a_xst8[i][j],sizeof(double),1,fp);
+ fwrite(&theta_xst8_0[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst8_ast[i][j],sizeof(double),1,fp);
+ fwrite(&b_xst8[i][j],sizeof(double),1,fp);
+ fwrite(&dtheta_xst8_c[i][j],sizeof(double),1,fp);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+
+ fread(&k_xst[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_0[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_c[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_lo[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_hi[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_lc[i][j],sizeof(double),1,fp);
+ fread(&cut_xst_hc[i][j],sizeof(double),1,fp);
+ fread(&b_xst_lo[i][j],sizeof(double),1,fp);
+ fread(&b_xst_hi[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst1[i][j],sizeof(double),1,fp);
+ fread(&theta_xst1_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst1_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst1[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst1_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst2[i][j],sizeof(double),1,fp);
+ fread(&theta_xst2_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst2_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst2[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst2_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst3[i][j],sizeof(double),1,fp);
+ fread(&theta_xst3_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst3_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst3[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst3_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst4[i][j],sizeof(double),1,fp);
+ fread(&theta_xst4_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst4_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst4[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst4_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst7[i][j],sizeof(double),1,fp);
+ fread(&theta_xst7_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst7_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst7[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst7_c[i][j],sizeof(double),1,fp);
+
+ fread(&a_xst8[i][j],sizeof(double),1,fp);
+ fread(&theta_xst8_0[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst8_ast[i][j],sizeof(double),1,fp);
+ fread(&b_xst8[i][j],sizeof(double),1,fp);
+ fread(&dtheta_xst8_c[i][j],sizeof(double),1,fp);
+
+ }
+
+ MPI_Bcast(&k_xst[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_c[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_hi[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_lc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_xst_hc[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst_lo[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst_hi[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst1_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst1_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst1_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst2_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst2_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst2_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst3_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst3_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst3_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst4_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst4_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst4_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst7[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst7_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst7_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst7[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst7_c[i][j],1,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&a_xst8[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&theta_xst8_0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst8_ast[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&b_xst8[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&dtheta_xst8_c[i][j],1,MPI_DOUBLE,0,world);
+
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::write_restart_settings(FILE *fp)
+{
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,
+ k_xst[i][i],cut_xst_0[i][i],cut_xst_c[i][i],cut_xst_lo[i][i],cut_xst_hi[i][i],
+ cut_xst_lc[i][i],cut_xst_hc[i][i],b_xst_lo[i][i],b_xst_hi[i][i],
+ a_xst1[i][i],theta_xst1_0[i][i],dtheta_xst1_ast[i][i],b_xst1[i][i],dtheta_xst1_c[i][i],
+ a_xst2[i][i],theta_xst2_0[i][i],dtheta_xst2_ast[i][i],b_xst2[i][i],dtheta_xst2_c[i][i],
+ a_xst3[i][i],theta_xst3_0[i][i],dtheta_xst3_ast[i][i],b_xst3[i][i],dtheta_xst3_c[i][i],
+ a_xst4[i][i],theta_xst4_0[i][i],dtheta_xst4_ast[i][i],b_xst4[i][i],dtheta_xst4_c[i][i],
+ a_xst7[i][i],theta_xst7_0[i][i],dtheta_xst7_ast[i][i],b_xst7[i][i],dtheta_xst7_c[i][i],
+ a_xst8[i][i],theta_xst8_0[i][i],dtheta_xst8_ast[i][i],b_xst8[i][i],dtheta_xst8_c[i][i]);
+
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxdnaXstk::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d\
+ %g %g %g %g %g\
+ %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ %g %g %g %g %g\
+ \n",i,j,
+ k_xst[i][j],cut_xst_0[i][j],cut_xst_c[i][j],cut_xst_lo[i][j],cut_xst_hi[i][j],
+ cut_xst_lc[i][j],cut_xst_hc[i][j],b_xst_lo[i][j],b_xst_hi[i][j],
+ a_xst1[i][j],theta_xst1_0[i][j],dtheta_xst1_ast[i][j],b_xst1[i][j],dtheta_xst1_c[i][j],
+ a_xst2[i][j],theta_xst2_0[i][j],dtheta_xst2_ast[i][j],b_xst2[i][j],dtheta_xst2_c[i][j],
+ a_xst3[i][j],theta_xst3_0[i][j],dtheta_xst3_ast[i][j],b_xst3[i][j],dtheta_xst3_c[i][j],
+ a_xst4[i][j],theta_xst4_0[i][j],dtheta_xst4_ast[i][j],b_xst4[i][j],dtheta_xst4_c[i][j],
+ a_xst7[i][j],theta_xst7_0[i][j],dtheta_xst7_ast[i][j],b_xst7[i][j],dtheta_xst7_c[i][j],
+ a_xst8[i][j],theta_xst8_0[i][j],dtheta_xst8_ast[i][j],b_xst8[i][j],dtheta_xst8_c[i][j]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxdnaXstk::extract(const char *str, int &dim)
+{
+ dim = 2;
+
+ if (strcmp(str,"k_xst") == 0) return (void *) k_xst;
+ if (strcmp(str,"cut_xst_0") == 0) return (void *) cut_xst_0;
+ if (strcmp(str,"cut_xst_c") == 0) return (void *) cut_xst_c;
+ if (strcmp(str,"cut_xst_lo") == 0) return (void *) cut_xst_lo;
+ if (strcmp(str,"cut_xst_hi") == 0) return (void *) cut_xst_hi;
+ if (strcmp(str,"cut_xst_lc") == 0) return (void *) cut_xst_lc;
+ if (strcmp(str,"cut_xst_hc") == 0) return (void *) cut_xst_hc;
+ if (strcmp(str,"b_xst_lo") == 0) return (void *) b_xst_lo;
+ if (strcmp(str,"b_xst_hi") == 0) return (void *) b_xst_hi;
+
+ if (strcmp(str,"a_xst1") == 0) return (void *) a_xst1;
+ if (strcmp(str,"theta_xst1_0") == 0) return (void *) theta_xst1_0;
+ if (strcmp(str,"dtheta_xst1_ast") == 0) return (void *) dtheta_xst1_ast;
+ if (strcmp(str,"b_xst1") == 0) return (void *) b_xst1;
+ if (strcmp(str,"dtheta_xst1_c") == 0) return (void *) dtheta_xst1_c;
+
+ if (strcmp(str,"a_xst2") == 0) return (void *) a_xst2;
+ if (strcmp(str,"theta_xst2_0") == 0) return (void *) theta_xst2_0;
+ if (strcmp(str,"dtheta_xst2_ast") == 0) return (void *) dtheta_xst2_ast;
+ if (strcmp(str,"b_xst2") == 0) return (void *) b_xst2;
+ if (strcmp(str,"dtheta_xst2_c") == 0) return (void *) dtheta_xst2_c;
+
+ if (strcmp(str,"a_xst3") == 0) return (void *) a_xst3;
+ if (strcmp(str,"theta_xst3_0") == 0) return (void *) theta_xst3_0;
+ if (strcmp(str,"dtheta_xst3_ast") == 0) return (void *) dtheta_xst3_ast;
+ if (strcmp(str,"b_xst3") == 0) return (void *) b_xst3;
+ if (strcmp(str,"dtheta_xst3_c") == 0) return (void *) dtheta_xst3_c;
+
+ if (strcmp(str,"a_xst4") == 0) return (void *) a_xst4;
+ if (strcmp(str,"theta_xst4_0") == 0) return (void *) theta_xst4_0;
+ if (strcmp(str,"dtheta_xst4_ast") == 0) return (void *) dtheta_xst4_ast;
+ if (strcmp(str,"b_xst4") == 0) return (void *) b_xst4;
+ if (strcmp(str,"dtheta_xst4_c") == 0) return (void *) dtheta_xst4_c;
+
+ if (strcmp(str,"a_xst7") == 0) return (void *) a_xst7;
+ if (strcmp(str,"theta_xst7_0") == 0) return (void *) theta_xst7_0;
+ if (strcmp(str,"dtheta_xst7_ast") == 0) return (void *) dtheta_xst7_ast;
+ if (strcmp(str,"b_xst7") == 0) return (void *) b_xst7;
+ if (strcmp(str,"dtheta_xst7_c") == 0) return (void *) dtheta_xst7_c;
+
+ if (strcmp(str,"a_xst8") == 0) return (void *) a_xst8;
+ if (strcmp(str,"theta_xst8_0") == 0) return (void *) theta_xst8_0;
+ if (strcmp(str,"dtheta_xst8_ast") == 0) return (void *) dtheta_xst8_ast;
+ if (strcmp(str,"b_xst8") == 0) return (void *) b_xst8;
+ if (strcmp(str,"dtheta_xst8_c") == 0) return (void *) dtheta_xst8_c;
+
+ return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h
new file mode 100644
index 0000000000000000000000000000000000000000..4de02a062c45b8083c702b839934f6314f2d755f
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxdna_xstk.h
@@ -0,0 +1,92 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxdna_xstk,PairOxdnaXstk)
+
+#else
+
+#ifndef LMP_PAIR_OXDNA_XSTK_H
+#define LMP_PAIR_OXDNA_XSTK_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxdnaXstk : public Pair {
+ public:
+ PairOxdnaXstk(class LAMMPS *);
+ virtual ~PairOxdnaXstk();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void init_list(int, class NeighList *);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ void *extract(const char *, int &);
+
+ protected:
+ // cross-stacking interaction
+ double **k_xst, **cut_xst_0, **cut_xst_c, **cut_xst_lo, **cut_xst_hi;
+ double **cut_xst_lc, **cut_xst_hc, **b_xst_lo, **b_xst_hi;
+ double **cutsq_xst_hc;
+
+ double **a_xst1, **theta_xst1_0, **dtheta_xst1_ast;
+ double **b_xst1, **dtheta_xst1_c;
+
+ double **a_xst2, **theta_xst2_0, **dtheta_xst2_ast;
+ double **b_xst2, **dtheta_xst2_c;
+
+ double **a_xst3, **theta_xst3_0, **dtheta_xst3_ast;
+ double **b_xst3, **dtheta_xst3_c;
+
+ double **a_xst4, **theta_xst4_0, **dtheta_xst4_ast;
+ double **b_xst4, **dtheta_xst4_c;
+
+ double **a_xst7, **theta_xst7_0, **dtheta_xst7_ast;
+ double **b_xst7, **dtheta_xst7_c;
+
+ double **a_xst8, **theta_xst8_0, **dtheta_xst8_ast;
+ double **b_xst8, **dtheta_xst8_c;
+
+ virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/