2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
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< title > pair_style coul/diel command — LAMMPS 15 May 2015 version documentation< / title >
2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
2011-12-01 23:36:19 +08:00
2015-07-30 22:53:28 +08:00
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
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< li > pair_style coul/diel command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
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< span id = "index-0" > < / span > < h1 > pair_style coul/diel command< a class = "headerlink" href = "#pair-style-coul-diel-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-coul-diel-omp-command" >
< h1 > pair_style coul/diel/omp command< a class = "headerlink" href = "#pair-style-coul-diel-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style coul/diel cutoff
< / pre > < / div >
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< p > cutoff = global cutoff (distance units)< / p >
< / div >
< 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 coul/diel 3.5
pair_coeff 1 4 78. 1.375 0.112
< / 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 > Style < em > coul/diel< / em > computes a Coulomb correction for implict solvent
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ion interactions in which the dielectric perimittivity is distance dependent.
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The dielectric permittivity epsilon_D(r) connects to limiting regimes:
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One limit is defined by a small dielectric permittivity (close to vacuum)
at or close to contact seperation between the ions. At larger separations
the dielectric permittivity reaches a bulk value used in the regular Coulomb
interaction coul/long or coul/cut.
The transition is modeled by a hyperbolic function which is incorporated
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in the Coulomb correction term for small ion separations as follows< / p >
< img alt = "_images/pair_coul_diel.jpg" class = "align-center" src = "_images/pair_coul_diel.jpg" / >
< p > where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
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defining length scale. C is the same Coulomb conversion factor as in the
pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
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interaction between ions is corrected at small distances r. The lower
limit of epsilon_D(r-> 0)=5.2 due to dielectric saturation < a class = "reference internal" href = "#stiles" > < span > (Stiles)< / span > < / a >
while the Coulomb interaction reaches its bulk limit by setting
epsilon_D(r-> infty)=epsilon, the bulk value of the solvent which is 78
for water at 298K.< / p >
< p > Examples of the use of this type of Coulomb interaction include implicit
solvent simulations of salt ions
< a class = "reference internal" href = "pair_gauss.html#lenart" > < span > (Lenart)< / span > < / a > and of ionic surfactants < a class = "reference internal" href = "pair_gauss.html#jusufi" > < span > (Jusufi)< / span > < / a > .
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Note that this potential is only reasonable for implicit solvent simulations
and in combiantion with coul/cut or coul/long. It is also usually combined
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with gauss/cut, see < a class = "reference internal" href = "pair_gauss.html#lenart" > < span > (Lenart)< / span > < / a > or < a class = "reference internal" href = "pair_gauss.html#jusufi" > < span > (Jusufi)< / span > < / a > .< / p >
< p > The following coefficients must be defined for each pair of atom
types via the < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > command as in the example
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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:< / p >
< ul class = "simple" >
< li > epsilon (no units)< / li >
< li > r_me (distance units)< / li >
< li > sigma_e (distance units)< / li >
< / ul >
< p > The global cutoff (r_c) 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 > This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.< / p >
< p > This pair style supports the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > shift
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option for the energy of the Gauss-potential portion of the pair
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interaction.< / p >
< p > The < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > table option is not relevant
for this pair style.< / p >
< p > This pair style does not support the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a >
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tail option for adding long-range tail corrections to energy and
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pressure.< / p >
< p > This pair style can only be used via the < em > pair< / em > keyword of the
< a class = "reference internal" href = "run_style.html" > < em > run_style respa< / em > < / a > command. It does not support the
< em > inner< / em > , < em > middle< / em > , < em > outer< / em > keywords.< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This style is part of the “ user-misc” package. It is only enabled
if LAMMPS was built with that package. See the < span class = "xref std std-ref" > Making LAMMPS< / span > section for more info.< / 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 = "pair_coeff.html" > < em > pair_coeff< / em > < / a >
< a class = "reference internal" href = "pair_gauss.html" > < em > pair_style gauss/cut< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "stiles" > < strong > (Stiles)< / strong > Stiles , Hubbard, and Kayser, J Chem Phys, 77,
6189 (1982).< / p >
< p id = "lenart" > < strong > (Lenart)< / strong > Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
044509 (2007).< / p >
< p id = "jusufi" > < strong > (Jusufi)< / strong > Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
13783 (2008).< / p >
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