Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
|
@ -9,6 +9,8 @@
|
|||
*.x
|
||||
*.exe
|
||||
*.dll
|
||||
*.pyc
|
||||
__pycache__
|
||||
|
||||
Obj_*
|
||||
log.lammps
|
||||
|
@ -20,6 +22,8 @@ log.cite
|
|||
*.orig
|
||||
*.rej
|
||||
.vagrant
|
||||
\#*#
|
||||
.#*
|
||||
|
||||
.DS_Store
|
||||
.DS_Store?
|
||||
|
|
|
@ -148,7 +148,7 @@
|
|||
<H1></H1><div class="section" id="lammps-documentation">
|
||||
<h1>LAMMPS Documentation</h1>
|
||||
<div class="section" id="sep-2016-version">
|
||||
<h2>15 Sep 2016 version</h2>
|
||||
<h2>20 Sep 2016 version</h2>
|
||||
</div>
|
||||
<div class="section" id="version-info">
|
||||
<h2>Version info:</h2>
|
||||
|
|
|
@ -858,9 +858,9 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||
<tr class="row-odd"><td><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a></td>
|
||||
<td><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall/surface</span></a></td>
|
||||
<td><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a></td>
|
||||
<td><a class="reference internal" href="fix_ti_rs.html"><span class="doc">ti/rs</span></a></td>
|
||||
<td><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a></td>
|
||||
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
|
||||
<td> </td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
|
|
@ -100,7 +100,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -96,7 +96,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
Before Width: | Height: | Size: 1.7 KiB |
Before Width: | Height: | Size: 2.5 KiB |
Before Width: | Height: | Size: 3.2 KiB |
Before Width: | Height: | Size: 4.7 KiB |
Before Width: | Height: | Size: 3.5 KiB After Width: | Height: | Size: 2.6 KiB |
Before Width: | Height: | Size: 1.0 KiB After Width: | Height: | Size: 1.1 KiB |
Before Width: | Height: | Size: 5.6 KiB After Width: | Height: | Size: 5.5 KiB |
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -33,7 +33,7 @@
|
|||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="up" title="Bond Styles" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style morse command" href="bond_morse.html"/>
|
||||
<link rel="prev" title="bond_style harmonic/shift/cut command" href="bond_harmonic_shift_cut.html"/>
|
||||
|
||||
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bond Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
|
@ -161,7 +161,7 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
<li><a href="bonds.html">Bond Styles</a> »</li>
|
||||
|
||||
<li>bond_style hybrid command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
|
|
@ -33,7 +33,7 @@
|
|||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="up" title="Bond Styles" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style nonlinear command" href="bond_nonlinear.html"/>
|
||||
<link rel="prev" title="bond_style morse command" href="bond_morse.html"/>
|
||||
|
||||
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bond Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
|
@ -160,7 +160,7 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
<li><a href="bonds.html">Bond Styles</a> »</li>
|
||||
|
||||
<li>bond_style none command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -33,7 +33,7 @@
|
|||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="up" title="Bond Styles" href="bonds.html"/>
|
||||
<link rel="next" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="prev" title="bond_style table command" href="bond_table.html"/>
|
||||
|
||||
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bond Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
|
@ -161,7 +161,7 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
<li><a href="bonds.html">Bond Styles</a> »</li>
|
||||
|
||||
<li>bond_style zero command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -212,7 +212,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
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@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
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|
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@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
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@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -226,7 +226,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,15 +287,19 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">msd</span><span class="o">/</span><span class="n">nongauss</span> <span class="n">keyword</span> <span class="n">values</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>msd/nongauss = style name of this compute command</li>
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>com</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">msd/nongauss = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>com</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>com</em> value = <em>yes</em> or <em>no</em>
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
|
@ -226,7 +226,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -226,7 +226,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -226,7 +226,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,14 +287,18 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">saed</span> <span class="k">lambda</span> <span class="n">type1</span> <span class="n">type2</span> <span class="o">...</span> <span class="n">typeN</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>saed = style name of this compute command</li>
|
||||
<li>lambda = wavelength of incident radiation (length units)</li>
|
||||
<li>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</li>
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>Kmax</em> or <em>Zone</em> or <em>dR_Ewald</em> or <em>c</em> or <em>manual</em> or <em>echo</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">saed = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">lambda = wavelength of incident radiation (length units)</p>
|
||||
</li>
|
||||
<li><p class="first">type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</p>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>Kmax</em> or <em>Zone</em> or <em>dR_Ewald</em> or <em>c</em> or <em>manual</em> or <em>echo</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>Kmax</em> value = Maximum distance explored from reciprocal space origin
|
||||
(inverse length units)
|
||||
|
@ -310,6 +314,8 @@
|
|||
based on the values of the <em>c</em> parameters
|
||||
<em>echo</em> = flag to provide extra output for debugging purposes
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
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|
|||
</ul>
|
||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
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|
||||
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|
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|
|||
</ul>
|
||||
</li>
|
||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
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|
||||
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|
|||
</ul>
|
||||
</li>
|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
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|
||||
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|
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|
|||
</ul>
|
||||
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|
||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
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|
||||
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|
|||
</ul>
|
||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
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|
|||
</ul>
|
||||
</li>
|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
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|
||||
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|
|||
</ul>
|
||||
</li>
|
||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
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|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
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|
|||
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||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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||||
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||||
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|||
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||||
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||||
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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||||
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|||
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||||
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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||||
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|||
</ul>
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||||
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|
||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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||||
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||||
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|||
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||||
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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||||
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|||
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||||
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||||
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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||||
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||||
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||||
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|||
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||||
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||||
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||||
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||||
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||||
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||||
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|||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -226,7 +226,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -225,7 +225,7 @@
|
|||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -275,10 +275,10 @@
|
|||
<pre class="literal-block">
|
||||
create_atoms type style args keyword values ...
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>type = atom type (1-Ntypes) of atoms to create (offset for molecule creation)</li>
|
||||
<li>style = <em>box</em> or <em>region</em> or <em>single</em> or <em>random</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">type = atom type (1-Ntypes) of atoms to create (offset for molecule creation)</p>
|
||||
</li>
|
||||
<li><p class="first">style = <em>box</em> or <em>region</em> or <em>single</em> or <em>random</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>box</em> args = none
|
||||
<em>region</em> args = region-ID
|
||||
|
@ -290,10 +290,10 @@ create_atoms type style args keyword values ...
|
|||
seed = random # seed (positive integer)
|
||||
region-ID = create atoms within this region, use NULL for entire simulation box
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>mol</em> or <em>basis</em> or <em>remap</em> or <em>var</em> or <em>set</em> or <em>units</em></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>mol</em> or <em>basis</em> or <em>remap</em> or <em>var</em> or <em>set</em> or <em>units</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>mol</em> value = template-ID seed
|
||||
template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
|
||||
|
@ -313,6 +313,8 @@ create_atoms type style args keyword values ...
|
|||
<em>lattice</em> = the geometry is defined in lattice units
|
||||
<em>box</em> = the geometry is defined in simulation box units
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_charmm.html">dihedral_style charmm command</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_charmm.html">dihedral_style charmm command</a></li>
|
||||
|
|
|
@ -97,7 +97,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_charmm.html">dihedral_style charmm command</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -214,7 +214,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -213,7 +213,7 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,7 +287,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
@ -311,7 +310,7 @@
|
|||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
@ -470,8 +469,8 @@ pages for individual pair styles and their energy formulas for the
|
|||
meaning of these parameters:</p>
|
||||
<table border="1" class="docutils">
|
||||
<colgroup>
|
||||
<col width="49%" />
|
||||
<col width="36%" />
|
||||
<col width="51%" />
|
||||
<col width="34%" />
|
||||
<col width="15%" />
|
||||
</colgroup>
|
||||
<tbody valign="top">
|
||||
|
@ -495,35 +494,39 @@ meaning of these parameters:</p>
|
|||
<td>scale</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><span class="doc">eam, eam/alloy, eam/fs</span></a></td>
|
||||
<td>scale</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>
|
||||
<td>epsilon,sigma</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>
|
||||
<td>epsilon,sigma,delta</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>
|
||||
<td>epsilon,sigma,scale</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
|
||||
<td>mu</td>
|
||||
<td>global</td>
|
||||
</tr>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
|
||||
<td>a</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>
|
||||
<td>d0,r0,alpha</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
|
||||
<td>a</td>
|
||||
<td>type pairs</td>
|
||||
</tr>
|
||||
<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
||||
<tr class="row-even"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
||||
<td>PARAM_FREE_*&#58i,j,...</td>
|
||||
<td>global</td>
|
||||
</tr>
|
||||
|
@ -531,9 +534,9 @@ meaning of these parameters:</p>
|
|||
</table>
|
||||
<div class="admonition note">
|
||||
<p class="first admonition-title">Note</p>
|
||||
<p class="last">It is easy to add new potentials and their parameters to this
|
||||
list. All it typically takes is adding an extract() method to the
|
||||
pair_*.cpp file associated with the potential.</p>
|
||||
<p class="last">It is easy to add new pairwise potentials and their parameters
|
||||
to this list. All it typically takes is adding an extract() method to
|
||||
the pair_*.cpp file associated with the potential.</p>
|
||||
</div>
|
||||
<p>Some parameters are global settings for the pair style, e.g. the
|
||||
viscosity setting “mu” for <a class="reference internal" href="pair_lubricate.html"><span class="doc">pair_style lubricate</span></a>.
|
||||
|
|
|
@ -287,7 +287,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
@ -311,7 +310,7 @@
|
|||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,7 +287,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
|
|
@ -286,7 +286,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
@ -310,7 +309,7 @@
|
|||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,7 +287,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
@ -311,7 +310,7 @@
|
|||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
|
|
|
@ -287,7 +287,6 @@
|
|||
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
||||
|
|