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59
doc/Section_commands.html
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@ -1157,61 +1157,66 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
<table border="1" class="docutils">
<colgroup>
<col width="21%" />
<col width="25%" />
<col width="31%" />
<col width="23%" />
<col width="21%" />
<col width="24%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="pair_awpmd.html"><em>awpmd/cut</em></a></td>
<td><a class="reference internal" href="pair_mdf.html"><em>buck/mdf</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_coul_diel.html"><em>coul/diel (o)</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft (o)</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/cd (o)</em></a></td>
<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_eam.html"><em>eam/cd (o)</em></a></td>
<td><a class="reference internal" href="pair_edip.html"><em>edip (o)</em></a></td>
<td><a class="reference internal" href="pair_eff.html"><em>eff/cut</em></a></td>
<td><a class="reference internal" href="pair_gauss.html"><em>gauss/cut</em></a></td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="pair_list.html"><em>list</em></a></td>
<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><em>gauss/cut</em></a></td>
<td><a class="reference internal" href="pair_mdf.html"><em>lennard/mdf</em></a></td>
<td><a class="reference internal" href="pair_list.html"><em>list</em></a></td>
<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft (o)</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft (o)</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/sf (go)</em></a></td>
<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/sf (go)</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk (gko)</em></a></td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft (o)</em></a></td>
<td><a class="reference internal" href="pair_mdf.html"><em>lj/mdf</em></a></td>
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk (gko)</em></a></td>
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
<td><a class="reference internal" href="pair_lj_sf.html"><em>lj/sf (o)</em></a></td>
<td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline</em></a></td>
<td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
<td><a class="reference internal" href="pair_mgpt.html"><em>mgpt</em></a></td>
<tr class="row-odd"><td><a class="reference internal" href="pair_mgpt.html"><em>mgpt</em></a></td>
<td><a class="reference internal" href="pair_quip.html"><em>quip</em></a></td>
<td><a class="reference internal" href="pair_reax_c.html"><em>reax/c</em></a></td>
<td><a class="reference internal" href="pair_smd_hertz.html"><em>smd/hertz</em></a></td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="pair_smd_hertz.html"><em>smd/hertz</em></a></td>
<td><a class="reference internal" href="pair_smd_tlsph.html"><em>smd/tlsph</em></a></td>
<tr class="row-even"><td><a class="reference internal" href="pair_smd_tlsph.html"><em>smd/tlsph</em></a></td>
<td><a class="reference internal" href="pair_smd_triangulated_surface.html"><em>smd/triangulated/surface</em></a></td>
<td><a class="reference internal" href="pair_smd_ulsph.html"><em>smd/ulsph</em></a></td>
<td><a class="reference internal" href="pair_smtbq.html"><em>smtbq</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_smtbq.html"><em>smtbq</em></a></td>
<td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
<tr class="row-odd"><td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
<td><a class="reference internal" href="pair_sph_idealgas.html"><em>sph/idealgas</em></a></td>
<td><a class="reference internal" href="pair_sph_lj.html"><em>sph/lj</em></a></td>
<td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
<td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
<tr class="row-even"><td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
<td><a class="reference internal" href="pair_sph_taitwater_morris.html"><em>sph/taitwater/morris</em></a></td>
<td><a class="reference internal" href="pair_srp.html"><em>srp</em></a></td>
<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
<td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
<tr class="row-odd"><td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
<td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft (o)</em></a></td>
<td>&nbsp;</td>
<td>&nbsp;</td>
</tr>
</tbody>
</table>
@ -1406,12 +1411,14 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
<table border="1" class="docutils">
<colgroup>
<col width="33%" />
<col width="36%" />
<col width="31%" />
<col width="24%" />
<col width="26%" />
<col width="27%" />
<col width="23%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="improper_cossq.html"><em>cossq (o)</em></a></td>
<td><a class="reference internal" href="improper_distance.html"><em>distance</em></a></td>
<td><a class="reference internal" href="improper_fourier.html"><em>fourier (o)</em></a></td>
<td><a class="reference internal" href="improper_ring.html"><em>ring (o)</em></a></td>
</tr>

4
doc/Section_commands.txt
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@ -900,6 +900,7 @@ if "LAMMPS is built with the appropriate
package"_Section_start.html#start_3.
"awpmd/cut"_pair_awpmd.html,
"buck/mdf"_pair_mdf.html,
"coul/cut/soft (o)"_pair_lj_soft.html,
"coul/diel (o)"_pair_coul_diel.html,
"coul/long/soft (o)"_pair_lj_soft.html,
@ -907,6 +908,7 @@ package"_Section_start.html#start_3.
"edip (o)"_pair_edip.html,
"eff/cut"_pair_eff.html,
"gauss/cut"_pair_gauss.html,
"lennard/mdf"_pair_mdf.html,
"list"_pair_list.html,
"lj/charmm/coul/long/soft (o)"_pair_charmm.html,
"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html,
@ -914,6 +916,7 @@ package"_Section_start.html#start_3.
"lj/cut/dipole/sf (go)"_pair_dipole.html,
"lj/cut/soft (o)"_pair_lj_soft.html,
"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html,
"lj/mdf"_pair_mdf.html,
"lj/sdk (gko)"_pair_sdk.html,
"lj/sdk/coul/long (go)"_pair_sdk.html,
"lj/sdk/coul/msm (o)"_pair_sdk.html,
@ -1059,6 +1062,7 @@ used if "LAMMPS is built with the appropriate
package"_Section_start.html#start_3.
"cossq (o)"_improper_cossq.html,
"distance"_improper_distance.html,
"fourier (o)"_improper_fourier.html,
"ring (o)"_improper_ring.html :tb(c=4,ea=c)

8
doc/genindex.html
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@ -1478,6 +1478,10 @@
</dt>
<dt><a href="improper_distance.html#index-0">improper_style distance</a>
</dt>
<dt><a href="improper_fourier.html#index-0">improper_style fourier</a>
</dt>
@ -1792,6 +1796,10 @@
</dt>
<dt><a href="pair_mdf.html#index-0">pair_style lj/mdf</a>
</dt>
<dt><a href="pair_sdk.html#index-0">pair_style lj/sdk</a>
</dt>

238
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@ -0,0 +1,238 @@
<!DOCTYPE html>
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<div class="section" id="improper-style-distance-command">
<span id="index-0"></span><h1>improper_style distance command<a class="headerlink" href="#improper-style-distance-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>
<p>improper_style distance</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>improper_style distance
improper_coeff 1 80.0 100.0
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>The <em>distance</em> improper style uses the potential</p>
<img alt="Eqs/improper_dist-1.jpg" class="align-center" src="Eqs/improper_dist-1.jpg" />
<p>where d is the distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
(listed in the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
command) are ordered I,J,K,L then the I-atom is assumed to be the
central atom.</p>
<img alt="JPG/improper_distance.jpg" class="align-center" src="JPG/improper_distance.jpg" />
<p>Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.</p>
<p>The following coefficients must be defined for each improper type via
the improper_coeff command as in the example above, or in the data
file or restart files read by the read_data or read_restart commands:</p>
<ul class="simple">
<li>K_2 (energy/distance^2)</li>
<li>K_4 (energy/distance^4)</li>
</ul>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>This improper style can only be used if LAMMPS was built with the
USER-MISC package. 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="improper_coeff.html"><em>improper_coeff</em></a></p>
<p><strong>Default:</strong> none</p>
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58
doc/improper_distance.txt Normal file
View File

@ -0,0 +1,58 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
improper_style distance command :h3
[Syntax:]
improper_style distance
[Examples:]
improper_style distance
improper_coeff 1 80.0 100.0 :pre
[Description:]
The {distance} improper style uses the potential
:c,image(Eqs/improper_dist-1.jpg)
where d is the distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
(listed in the data file read by the "read_data"_read_data.html
command) are ordered I,J,K,L then the I-atom is assumed to be the
central atom.
:c,image(JPG/improper_distance.jpg)
Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
The following coefficients must be defined for each improper type via
the improper_coeff command as in the example above, or in the data
file or restart files read by the read_data or read_restart commands:
K_2 (energy/distance^2)
K_4 (energy/distance^4) :ul
:line
[Restrictions:]
This improper style can only be used if LAMMPS was built with the
USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
"improper_coeff"_improper_coeff.html
[Default:] none

330
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@ -0,0 +1,330 @@
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<div class="section" id="pair-style-lj-mdf-command">
<span id="index-0"></span><h1>pair_style lj/mdf command<a class="headerlink" href="#pair-style-lj-mdf-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="pair-style-buck-mdf-command">
<h1>pair_style buck/mdf command<a class="headerlink" href="#pair-style-buck-mdf-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="pair-style-lennard-mdf-command">
<h1>pair_style lennard/mdf command<a class="headerlink" href="#pair-style-lennard-mdf-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 style args
</pre></div>
</div>
<ul class="simple">
<li>style = <em>lj/mdf</em> or <em>buck/mdf</em> or <em>lennard/mdf</em></li>
<li>args = list of arguments for a particular style</li>
</ul>
<pre class="literal-block">
<em>lj/mdf</em> args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function
<em>buck/mdf</em> args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function
<em>lennard/mdf</em> args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function
</pre>
</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 lj/mdf 2.5 3.0
pair_coeff * * 1 1
pair_coeff 1 1 1 1.1 2.8 3.0 3.2
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre>pair_style buck 2.5 3.0
pair_coeff * * 100.0 1.5 200.0
pair_coeff * * 100.0 1.5 200.0 3.0 3.5
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre>pair_style lennard/mdf 2.5 3.0
pair_coeff * * 1 1
pair_coeff 1 1 1 1.1 2.8 3.0 3.2
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>The <em>lj/mdf</em>, <em>buck/mdf</em> and <em>lennard/mdf</em> compute the standard 12-6
Lennard-Jones and Buckingham potential with the addition of a taper
function that ramps the energy and force smoothly to zero between an
inner and outer cutoff.</p>
<img alt="Eqs/pair_mdf-1.jpg" class="align-center" src="Eqs/pair_mdf-1.jpg" />
<p>The tapering, <em>f(r)</em>, is done by using the Mei, Davenport, Fernando
function <a class="reference internal" href="#mei"><span>(Mei)</span></a>.</p>
<img alt="Eqs/pair_mdf-2.jpg" class="align-center" src="Eqs/pair_mdf-2.jpg" />
<p>where</p>
<img alt="Eqs/pair_mdf-3.jpg" class="align-center" src="Eqs/pair_mdf-3.jpg" />
<p>Here <em>r_m</em> is the inner cutoff radius and <em>r_cut</em> is the outer cutoff
radius.</p>
<hr class="docutils" />
<p>For the <em>lj/mdf</em> pair_style, the potential energy, <em>E(r)</em>, is the
standard 12-6 Lennard-Jones written in the epsilon/sigma form:</p>
<img alt="Eqs/pair_mdf-4.jpg" class="align-center" src="Eqs/pair_mdf-4.jpg" />
<p>The following coefficients must be defined for each pair of atoms
types via the pair_coeff command as in the examples 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 commands</em></a>, or by mixing as described
below:</p>
<ul class="simple">
<li>epsilon (energy units)</li>
<li>sigma (distance units)</li>
<li>r_m (distance units)</li>
<li>r_*cut* (distance units)</li>
</ul>
<hr class="docutils" />
<p>For the <em>buck/mdf</em> pair_style, the potential energy, <em>E(r)</em>, is the
standard 12-6 Lennard-Jones written in the epsilon/sigma form:</p>
<img alt="Eqs/pair_mdf-5.jpg" class="align-center" src="Eqs/pair_mdf-5.jpg" />
<ul class="simple">
<li>A (energy units)</li>
<li>rho (distance units)</li>
<li>C (energy-distance^6 units)</li>
<li>r_m (distance units)</li>
<li>r_*cut*$ (distance units)</li>
</ul>
<hr class="docutils" />
<p>For the <em>lennard/mdf</em> pair_style, the potential energy, <em>E(r)</em>, is the
standard 12-6 Lennard-Jones written in the $A/B$ form:</p>
<img alt="Eqs/pair_mdf-6.jpg" class="align-center" src="Eqs/pair_mdf-6.jpg" />
<p>The following coefficients must be defined for each pair of atoms
types via the pair_coeff command as in the examples above, or in the
data file or restart files read by the read_data or read_restart
commands, or by mixing as described below:</p>
<ul class="simple">
<li>A (energy-distance^12 units)</li>
<li>B (energy-distance^6 units)</li>
<li>r_m (distance units)</li>
<li>r_*cut* (distance units)</li>
</ul>
<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
and cutoff distance for all of the lj/cut pair styles can be mixed.
The default mix value is <em>geometric</em>. See the &#8220;pair_modify&#8221; command
for details.</p>
<p>All of the <em>lj/cut</em> pair styles support the
<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
Lennard-Jones portion of the pair interaction.</p>
<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> pair styles support the
<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
the short-range portion of the long-range Coulombic interaction.</p>
<p>All of the <em>lj/cut</em> pair styles support the
<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding a long-range
tail correction to the energy and pressure for the Lennard-Jones
portion of the pair interaction.</p>
<p>All of the <em>lj/cut</em> pair styles write their 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>The <em>lj/cut</em> and <em>lj/cut/coul/long</em> pair styles support 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 pairwise forces can be
partitioned by distance at different levels of the rRESPA hierarchy.
The other styles only support the <em>pair</em> keyword of run_style respa.
See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>These pair styles can only be used if LAMMPS was built with the
USER-MISC package. 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="pair_coeff.html"><em>pair_coeff</em></a></p>
<p><strong>Default:</strong> none</p>
<hr class="docutils" />
<p id="mei"><strong>(Mei)</strong> Mei, Davenport, Fernando, Phys Rev B, 43 4653 (1991)</p>
</div>
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@ -0,0 +1,163 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style lj/mdf command :h3
pair_style buck/mdf command :h3
pair_style lennard/mdf command :h3
[Syntax:]
pair_style style args :pre
style = {lj/mdf} or {buck/mdf} or {lennard/mdf} :ulb,l
args = list of arguments for a particular style :l
{lj/mdf} args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function
{buck/mdf} args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function
{lennard/mdf} args = cutoff1 cutoff2
cutoff1 = inner cutoff for the start of the tapering function
cutoff1 = out cutoff for the end of the tapering function :pre
:ule
[Examples:]
pair_style lj/mdf 2.5 3.0
pair_coeff * * 1 1
pair_coeff 1 1 1 1.1 2.8 3.0 3.2 :pre
pair_style buck 2.5 3.0
pair_coeff * * 100.0 1.5 200.0
pair_coeff * * 100.0 1.5 200.0 3.0 3.5 :pre
pair_style lennard/mdf 2.5 3.0
pair_coeff * * 1 1
pair_coeff 1 1 1 1.1 2.8 3.0 3.2 :pre
[Description:]
The {lj/mdf}, {buck/mdf} and {lennard/mdf} compute the standard 12-6
Lennard-Jones and Buckingham potential with the addition of a taper
function that ramps the energy and force smoothly to zero between an
inner and outer cutoff.
:c,image(Eqs/pair_mdf-1.jpg)
The tapering, {f(r)}, is done by using the Mei, Davenport, Fernando
function "(Mei)"_#Mei.
:c,image(Eqs/pair_mdf-2.jpg)
where
:c,image(Eqs/pair_mdf-3.jpg)
Here {r_m} is the inner cutoff radius and {r_cut} is the outer cutoff
radius.
:line
For the {lj/mdf} pair_style, the potential energy, {E(r)}, is the
standard 12-6 Lennard-Jones written in the epsilon/sigma form:
:c,image(Eqs/pair_mdf-4.jpg)
The following coefficients must be defined for each pair of atoms
types via the pair_coeff command as in the examples above, or in the
data file or restart files read by the "read_data"_read_data.html or
"read_restart commands"_read_restart.html, or by mixing as described
below:
epsilon (energy units)
sigma (distance units)
r_m (distance units)
r_{cut} (distance units) :ul
:line
For the {buck/mdf} pair_style, the potential energy, {E(r)}, is the
standard 12-6 Lennard-Jones written in the epsilon/sigma form:
:c,image(Eqs/pair_mdf-5.jpg)
A (energy units)
\rho (distance units)
C (energy-distance^6 units)
r_m (distance units)
r_{cut}$ (distance units) :ul
:line
For the {lennard/mdf} pair_style, the potential energy, {E(r)}, is the
standard 12-6 Lennard-Jones written in the $A/B$ form:
:c,image(Eqs/pair_mdf-6.jpg)
The following coefficients must be defined for each pair of atoms
types via the pair_coeff command as in the examples above, or in the
data file or restart files read by the read_data or read_restart
commands, or by mixing as described below:
A (energy-distance^12 units)
B (energy-distance^6 units)
r_m (distance units)
r_{cut} (distance units) :ul
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
and cutoff distance for all of the lj/cut pair styles can be mixed.
The default mix value is {geometric}. See the "pair_modify" command
for details.
All of the {lj/cut} pair styles support the
"pair_modify"_pair_modify.html shift option for the energy of the
Lennard-Jones portion of the pair interaction.
The {lj/cut/coul/long} and {lj/cut/tip4p/long} pair styles support the
"pair_modify"_pair_modify.html table option since they can tabulate
the short-range portion of the long-range Coulombic interaction.
All of the {lj/cut} pair styles support the
"pair_modify"_pair_modify.html tail option for adding a long-range
tail correction to the energy and pressure for the Lennard-Jones
portion of the pair interaction.
All of the {lj/cut} pair styles write their information to "binary
restart files"_restart.html, so pair_style and pair_coeff commands do
not need to be specified in an input script that reads a restart file.
The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the
{inner}, {middle}, and {outer} keywords of the "run_style
respa"_run_style.html command, meaning the pairwise forces can be
partitioned by distance at different levels of the rRESPA hierarchy.
The other styles only support the {pair} keyword of run_style respa.
See the "run_style"_run_style.html command for details.
:line
[Restrictions:]
These pair styles can only be used if LAMMPS was built with the
USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Mei)
[(Mei)] Mei, Davenport, Fernando, Phys Rev B, 43 4653 (1991)

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