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< title > dihedral_style opls command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
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< li > dihedral_style opls command< / li >
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< span id = "index-0" > < / span > < h1 > dihedral_style opls command< a class = "headerlink" href = "#dihedral-style-opls-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< div class = "section" id = "dihedral-style-opls-kk-command" >
< h1 > dihedral_style opls/kk command< a class = "headerlink" href = "#dihedral-style-opls-kk-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< div class = "section" id = "dihedral-style-opls-omp-command" >
< h1 > dihedral_style opls/omp command< a class = "headerlink" href = "#dihedral-style-opls-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > dihedral_style opls
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< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > dihedral_style opls
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dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
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dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
< / pre > < / div >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The < em > opls< / em > dihedral style uses the potential< / p >
< img alt = "_images/dihedral_opls.jpg" class = "align-center" src = "_images/dihedral_opls.jpg" / >
< p > Note that the usual 1/2 factor is not included in the K values.< / p >
< p > This dihedral potential is used in the OPLS force field and is
described in < a class = "reference internal" href = "#watkins" > < span > (Watkins)< / span > < / a > .< / p >
< p > The following coefficients must be defined for each dihedral type via the
< a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > command as in the example above, or in
the data file or restart files read by the < a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a >
or < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > commands:< / p >
< ul class = "simple" >
< li > K1 (energy)< / li >
< li > K2 (energy)< / li >
< li > K3 (energy)< / li >
< li > K4 (energy)< / li >
< / ul >
< hr class = "docutils" / >
< p > Styles with a < em > cuda< / em > , < em > gpu< / em > , < em > intel< / em > , < em > kk< / em > , < em > omp< / em > , or < em > opt< / em > suffix are
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functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
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hardware, as discussed in < a class = "reference internal" href = "Section_accelerate.html" > < em > Section_accelerate< / em > < / a >
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of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
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issues.< / p >
< p > These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info.< / p >
< p > You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the < a class = "reference internal" href = "Section_start.html#start-7" > < span > -suffix command-line switch< / span > < / a > when you invoke LAMMPS, or you can
use the < a class = "reference internal" href = "suffix.html" > < em > suffix< / em > < / a > command in your input script.< / p >
< p > See < a class = "reference internal" href = "Section_accelerate.html" > < em > Section_accelerate< / em > < / a > of the manual for
more instructions on how to use the accelerated styles effectively.< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This dihedral style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info on packages.< / p >
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< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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< p id = "watkins" > < strong > (Watkins)< / strong > Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).< / p >
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© Copyright 2013 Sandia Corporation.
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