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Commit ac1aa9ed authored by Oliver Henrich's avatar Oliver Henrich
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Updated README

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...@@ -2,9 +2,9 @@ This package contains a LAMMPS implementation of coarse-grained ...@@ -2,9 +2,9 @@ This package contains a LAMMPS implementation of coarse-grained
models of DNA, which can be used to model sequence-specific models of DNA, which can be used to model sequence-specific
DNA strands. DNA strands.
See the doc pages and [1,2] for the individual bond and pair styles. See the doc pages and [1,2,3] for the individual bond and pair styles.
The packages contains also a new Langevin-type rigid-body integrator, The packages contains also a new Langevin-type rigid-body integrator,
which has also its own doc page and is explained in [3]. which has also its own doc page and is explained in [4].
[1] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical, [1] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical,
and thermodynamic properties of a coarse-grained DNA model", and thermodynamic properties of a coarse-grained DNA model",
...@@ -13,16 +13,20 @@ J. Chem. Phys. 134, 085101 (2011). ...@@ -13,16 +13,20 @@ J. Chem. Phys. 134, 085101 (2011).
[2] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA [2] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA
self-assembly, DPhil. University of Oxford (2011). self-assembly, DPhil. University of Oxford (2011).
[3] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and [3] B.E. Snodin, F. Randisi, M. Mosayebi, et al., Introducing
Improved Structural Properties and Salt Dependence into a Coarse-Grained
Model of DNA, J. Chem. Phys. 142, 234901 (2015).
[4] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and
gradient thermostats for rigid body dynamics", J. Chem. Phys. 142, gradient thermostats for rigid body dynamics", J. Chem. Phys. 142,
144114 (2015). 144114 (2015).
Example input and data files can be found in Example input and data files can be found in
/examples/USER/cgdna/examples/duplex1/ and /duplex2/. A simple python /examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. Python setup
setup tool which creates single straight or helical DNA strands as tools which create single straight or helical DNA strands as
well as DNA duplexes and arrays of duplexes can be found in well as DNA duplexes or arrays of duplexes can be found in
/examples/USER/cgdna/util/. A technical report with more information /examples/USER/cgdna/util/. A technical report with more information
on the model, the structure of the input and data file, the setup tool on the models, the structure of the input and data file, the setup tool
and the performance of the LAMMPS-implementation of oxDNA can be found and the performance of the LAMMPS-implementation of oxDNA can be found
in /doc/src/PDF/USER-CGDNA-overview.pdf. in /doc/src/PDF/USER-CGDNA-overview.pdf.
...@@ -35,6 +39,7 @@ of the LAMMPS manual). ...@@ -35,6 +39,7 @@ of the LAMMPS manual).
The creator of this package is: The creator of this package is:
Dr Oliver Henrich Dr Oliver Henrich
University of Strathclyde, UK
University of Edinburgh, UK University of Edinburgh, UK
ohenrich@ph.ed.ac.uk ohenrich@ph.ed.ac.uk
o.henrich@epcc.ed.ac.uk o.henrich@epcc.ed.ac.uk
...@@ -45,6 +50,8 @@ o.henrich@epcc.ed.ac.uk ...@@ -45,6 +50,8 @@ o.henrich@epcc.ed.ac.uk
bond_oxdna_fene.cpp: backbone connectivity, a modified FENE potential bond_oxdna_fene.cpp: backbone connectivity, a modified FENE potential
bond_oxdna2_fene.cpp: corresponding bond style in oxDNA2 (see [3])
** Pair styles provided by this package: ** Pair styles provided by this package:
pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides
...@@ -59,6 +66,13 @@ pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides ...@@ -59,6 +66,13 @@ pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides
pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides
pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp:
corresponding pair styles in oxDNA2 (see [3])
pair_oxdna2_dh.cpp: Debye-Hueckel electrostatic interaction between backbone
sites
** Fixes provided by this package: ** Fixes provided by this package:
fix_nve_dotc_langevin.cpp: fix for Langevin-type rigid body integrator "C" fix_nve_dotc_langevin.cpp: fix for Langevin-type rigid body integrator "C"
......
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