diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index c36c961de3706f9cff0ad9d7ecd4c262425aeac3..6812c5d1d2a0e2f61625d92ebe35b6fc8e9558e7 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -1091,7 +1091,7 @@ package"_Section_start.html#start_3. "harmonic/shift (o)"_bond_harmonic_shift.html, "harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html, -"oxdna/fene"_bond_oxdna_fene.html :tb(c=4,ea=c) +"oxdna/fene"_bond_oxdna.html :tb(c=4,ea=c) :line diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index b9b96d66ade7a9a7f4396a2453d6d41af3eb187b..fcde05a75b0311b82ec601b91aebe12ac5f2d07d 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -1295,13 +1295,13 @@ 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 +"bond_style oxdna/fene"_bond_oxdna.html +"pair_style oxdna/..."_pair_oxdna.html "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html :ul Supporting info: /src/USER-CGDNA/README, "bond_style -oxdna_fene"_bond_oxdna_fene.html, "pair_style -oxdna_excv"_pair_oxdna_excv.html, "fix +oxdna/fene"_bond_oxdna.html, "pair_style +oxdna/..."_pair_oxdna.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html Author: Oliver Henrich at the University of Edinburgh, UK (o.henrich diff --git a/doc/src/bond_oxdna_fene.txt b/doc/src/bond_oxdna.txt similarity index 69% rename from doc/src/bond_oxdna_fene.txt rename to doc/src/bond_oxdna.txt index 23018c2ab7096eb847559b019a1d302da2d47951..3a10058812e7eeefbc2f7ba16bfb2decce429b45 100644 --- a/doc/src/bond_oxdna_fene.txt +++ b/doc/src/bond_oxdna.txt @@ -6,20 +6,20 @@ :line -bond_style oxdna_fene command :h3 +bond_style oxdna/fene command :h3 [Syntax:] -bond_style oxdna_fene :pre +bond_style oxdna/fene :pre [Examples:] -bond_style oxdna_fene +bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 :pre [Description:] -The {oxdna_fene} bond style uses the potential +The {oxdna/fene} bond style uses the potential :c,image(Eqs/bond_oxdna_fene.jpg) @@ -37,14 +37,14 @@ 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 +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.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/. +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/. +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. @@ -60,7 +60,7 @@ 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 +"pair_style oxdna/excv"_pair_oxdna.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "bond_coeff"_bond_coeff.html [Default:] none diff --git a/doc/src/bonds.txt b/doc/src/bonds.txt index ee35672aa1194b001640d9a95a7ec59c53d47c34..169d56ecbe4e7c75fce57abd58078dff9404a0cb 100644 --- a/doc/src/bonds.txt +++ b/doc/src/bonds.txt @@ -15,7 +15,7 @@ Bond Styles :h1 bond_morse bond_none bond_nonlinear - bond_oxdna_fene + bond_oxdna bond_quartic bond_table bond_zero diff --git a/doc/src/pair_oxdna_excv.txt b/doc/src/pair_oxdna.txt similarity index 64% rename from doc/src/pair_oxdna_excv.txt rename to doc/src/pair_oxdna.txt index 23a727b3b99c52e7b36af473166d0f1c5af58bd3..ba2a3e4b013125cb63a1712461fe1f92b9d5ab32 100644 --- a/doc/src/pair_oxdna_excv.txt +++ b/doc/src/pair_oxdna.txt @@ -6,36 +6,36 @@ :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 +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 +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 +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 +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 @@ -46,13 +46,13 @@ 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 +{oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of +"bond_style oxdna/fene"_bond_oxdna.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/. +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/. +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. @@ -67,7 +67,7 @@ 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 +"bond_style oxdna/fene"_bond_oxdna.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "pair_coeff"_pair_coeff.html [Default:] none diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 7c18623d11054bbeb982a7c54b151e963a61f80d..0d6ddbb3735e7f825e275ccafb866161db0b8fcd 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -65,7 +65,7 @@ Pair Styles :h1 pair_nb3b_harmonic pair_nm pair_none - pair_oxdna_excv + pair_oxdna pair_peri pair_polymorphic pair_quip