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< title > pair_style mie/cut command — LAMMPS documentation< / title >
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2012-11-15 06:48:04 +08:00
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2012-11-15 06:48:04 +08:00
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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 > pair_style mie/cut command< / li >
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< span id = "index-0" > < / span > < h1 > pair_style mie/cut command< a class = "headerlink" href = "#pair-style-mie-cut-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< div class = "section" id = "pair-style-mie-cut-gpu-command" >
< h1 > pair_style mie/cut/gpu command< a class = "headerlink" href = "#pair-style-mie-cut-gpu-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 > pair_style mie/cut cutoff
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< ul class = "simple" >
< li > cutoff = global cutoff for mie/cut interactions (distance units)< / li >
< / ul >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style mie/cut 10.0
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pair_coeff 1 1 0.72 3.40 23.00 6.66
pair_coeff 2 2 0.30 3.55 12.65 6.00
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pair_coeff 1 2 0.46 3.32 16.90 6.31
< / 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 > mie/cut< / em > style computes the Mie potential, given by< / p >
< img alt = "_images/pair_mie.jpg" class = "align-center" src = "_images/pair_mie.jpg" / >
< p > Rc is the cutoff and C is a function that depends on the repulsive and
attractive exponents, given by:< / p >
< img alt = "_images/pair_mie2.jpg" class = "align-center" src = "_images/pair_mie2.jpg" / >
< p > Note that for 12/6 exponents, C is equal to 4 and the formula is the
same as the standard Lennard-Jones potential.< / p >
< p > The following coefficients must be defined for each pair of atoms
types via the < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > command as in the examples
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above, or in the data file or restart files read by the
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< 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, or by mixing as described below:< / p >
< ul class = "simple" >
< li > epsilon (energy units)< / li >
< li > sigma (distance units)< / li >
< li > gammaR< / li >
< li > gammaA< / li >
< li > cutoff (distance units)< / li >
< / ul >
< p > The last coefficient is optional. If not specified, the global
cutoff specified in the pair_style command is used.< / p >
< hr class = "docutils" / >
< p > < strong > Mixing, shift, table, tail correction, restart, rRESPA info< / strong > :< / p >
< p > For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance for all of the mie/cut pair styles can be mixed.
If not explicity defined, both the repulsive and attractive gamma
exponents for different atoms will be calculated following the same
mixing rule defined for distances. The default mix value is
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< em > geometric< / em > . See the “ pair_modify” command for details.< / p >
< p > This pair style supports the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > shift
option for the energy of the pair interaction.< / p >
< p > This pair style supports the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > tail
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option for adding a long-range tail correction to the energy and
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pressure of the pair interaction.< / p >
< p > This pair style writes its information to < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > , so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.< / p >
< p > This pair style supports the use of the < em > inner< / em > , < em > middle< / em > , and < em > outer< / em >
keywords of the < a class = "reference internal" href = "run_style.html" > < em > run_style respa< / em > < / a > command, meaning the
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pairwise forces can be partitioned by distance at different levels of
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the rRESPA hierarchy. See the < a class = "reference internal" href = "run_style.html" > < em > run_style< / em > < / a > command for
details.< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< blockquote >
< div > none< / div > < / blockquote >
< / 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 = "pair_coeff.html" > < em > pair_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "mie" > < strong > (Mie)< / strong > G. Mie, Ann Phys, 316, 657 (1903).< / p >
< p id = "avendano" > < strong > (Avendano)< / strong > C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).< / p >
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© Copyright 2013 Sandia Corporation.
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