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< span id = "index-0" > < / span > < h1 > angle_style cosine/periodic command< a class = "headerlink" href = "#angle-style-cosine-periodic-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< h1 > angle_style cosine/periodic/omp command< a class = "headerlink" href = "#angle-style-cosine-periodic-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 > angle_style cosine/periodic
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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 > angle_style cosine/periodic
angle_coeff * 75.0 1 6
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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 > cosine/periodic< / em > angle style uses the following potential, which
is commonly used in the < a class = "reference internal" href = "Section_howto.html#howto-4" > < span > DREIDING< / span > < / a > force
field, particularly for organometallic systems where < em > n< / em > = 4 might be
used for an octahedral complex and < em > n< / em > = 3 might be used for a
trigonal center:< / p >
< img alt = "_images/angle_cosine_periodic.jpg" class = "align-center" src = "_images/angle_cosine_periodic.jpg" / >
< p > where C, B and n are coefficients defined for each angle type.< / p >
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< p > See < a class = "reference internal" href = "special_bonds.html#mayo" > < span > (Mayo)< / span > < / a > for a description of the DREIDING force field< / p >
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< p > The following coefficients must be defined for each angle type via the
< a class = "reference internal" href = "angle_coeff.html" > < em > angle_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 > C (energy)< / li >
< li > B = 1 or -1< / li >
< li > n = 1, 2, 3, 4, 5 or 6 for periodicity< / li >
< / ul >
< p > Note that the prefactor C is specified and not the overall force
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constant K = C / n^2. When B = 1, it leads to a minimum for the
linear geometry. When B = -1, it leads to a maximum for the linear
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geometry.< / p >
< 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 angle 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 >
< / div >
< 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 = "angle_coeff.html" > < em > angle_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "mayo" > < strong > (Mayo)< / strong > Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
(1990).< / p >
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2015-12-11 01:23:56 +08:00
© Copyright 2013 Sandia Corporation.
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