git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10036 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -459,22 +459,23 @@ potentials. Click on the style itself for a full description:
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_mie.html">mie/cut</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_mie.html">mie/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are pair styles contributed by users, which can be used if
|
||||
@ -482,8 +483,8 @@ potentials. Click on the style itself for a full description:
|
||||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_coul_diel.html">coul/diel</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_edip.html">edip</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD><TD ><A HREF = "pair_list.html">list</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_coul_diel.html">coul/diel</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_edip.html">edip</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD><TD ><A HREF = "pair_list.html">list</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/msm</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_meam_spline.html">meam/spline</A></TD><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD></TR>
|
||||
@ -503,8 +504,7 @@ package</A>.
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_colloid.html">colloid/gpu</A></TD><TD ><A HREF = "pair_colloid.html">colloid/omp</A></TD><TD ><A HREF = "pair_comb.html">comb/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/debye/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/msm/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut/gpu</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">dipole/sf/gpu</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf/omp</A></TD><TD ><A HREF = "pair_dpd.html">dpd/omp</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/msm/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dpd.html">dpd/omp</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/gpu</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/gpu</A></TD><TD ><A HREF = "pair_eam.html">eam/omp</A></TD></TR>
|
||||
@ -519,7 +519,8 @@ package</A>.
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut/gpu</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut/omp</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand/cuda</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/cuda</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/omp</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long/opt</A></TD></TR>
|
||||
|
||||
@ -713,7 +713,6 @@ potentials. Click on the style itself for a full description:
|
||||
"coul/long"_pair_coul.html,
|
||||
"coul/msm"_pair_coul.html,
|
||||
"coul/wolf"_pair_coul.html,
|
||||
"dipole/cut"_pair_dipole.html,
|
||||
"dpd"_pair_dpd.html,
|
||||
"dpd/tstat"_pair_dpd.html,
|
||||
"dsmc"_pair_dsmc.html,
|
||||
@ -744,12 +743,15 @@ potentials. Click on the style itself for a full description:
|
||||
"lj/cut/coul/dsf"_pair_lj.html,
|
||||
"lj/cut/coul/long"_pair_lj.html,
|
||||
"lj/cut/coul/msm"_pair_lj.html,
|
||||
"lj/cut/dipole/cut"_pair_dipole.html,
|
||||
"lj/cut/dipole/long"_pair_dipole.html,
|
||||
"lj/cut/tip4p/cut"_pair_lj.html,
|
||||
"lj/cut/tip4p/long"_pair_lj.html,
|
||||
"lj/expand"_pair_lj_expand.html,
|
||||
"lj/gromacs"_pair_gromacs.html,
|
||||
"lj/gromacs/coul/gromacs"_pair_gromacs.html,
|
||||
"lj/long/coul/long"_pair_lj_long.html,
|
||||
"lj/long/dipole/long"_pair_dipole.html,
|
||||
"lj/long/tip4p/long"_pair_lj_long.html,
|
||||
"lj/smooth"_pair_lj_smooth.html,
|
||||
"lj/smooth/linear"_pair_lj_smooth_linear.html,
|
||||
@ -781,12 +783,12 @@ package"_Section_start.html#start_3.
|
||||
|
||||
"awpmd/cut"_pair_awpmd.html,
|
||||
"coul/diel"_pair_coul_diel.html,
|
||||
"dipole/sf"_pair_dipole.html,
|
||||
"eam/cd"_pair_eam.html,
|
||||
"edip"_pair_edip.html,
|
||||
"eff/cut"_pair_eff.html,
|
||||
"gauss/cut"_pair_gauss.html,
|
||||
"list"_pair_list.html,
|
||||
"lj/cut/dipole/sf"_pair_dipole.html,
|
||||
"lj/sdk"_pair_sdk.html,
|
||||
"lj/sdk/coul/long"_pair_sdk.html,
|
||||
"lj/sdk/coul/msm"_pair_sdk.html,
|
||||
@ -840,10 +842,6 @@ package"_Section_accelerate.html.
|
||||
"coul/long/omp"_pair_coul.html,
|
||||
"coul/msm/omp"_pair_coul.html,
|
||||
"coul/wolf"_pair_coul.html,
|
||||
"dipole/cut/gpu"_pair_dipole.html,
|
||||
"dipole/cut/omp"_pair_dipole.html,
|
||||
"dipole/sf/gpu"_pair_dipole.html,
|
||||
"dipole/sf/omp"_pair_dipole.html,
|
||||
"dpd/omp"_pair_dpd.html,
|
||||
"dpd/tstat/omp"_pair_dpd.html,
|
||||
"eam/alloy/cuda"_pair_eam.html,
|
||||
@ -903,6 +901,10 @@ package"_Section_accelerate.html.
|
||||
"lj/cut/coul/long/opt"_pair_lj.html,
|
||||
"lj/cut/coul/msm/opt"_pair_lj.html,
|
||||
"lj/cut/cuda"_pair_lj.html,
|
||||
"lj/cut/dipole/cut/gpu"_pair_dipole.html,
|
||||
"lj/cut/dipole/cut/omp"_pair_dipole.html,
|
||||
"lj/cut/dipole/sf/gpu"_pair_dipole.html,
|
||||
"lj/cut/dipole/sf/omp"_pair_dipole.html,
|
||||
"lj/cut/experimental/cuda"_pair_lj.html,
|
||||
"lj/cut/gpu"_pair_lj.html,
|
||||
"lj/cut/omp"_pair_lj.html,
|
||||
|
||||
@ -131,7 +131,7 @@ it to LAMMPS.
|
||||
<LI> coarse-grained mesoscale models
|
||||
<LI> finite-size spherical and ellipsoidal particles
|
||||
<LI> finite-size line segment (2d) and triangle (3d) particles
|
||||
<LI> point dipolar particles
|
||||
<LI> point dipole particles
|
||||
<LI> rigid collections of particles
|
||||
<LI> hybrid combinations of these
|
||||
</UL>
|
||||
@ -144,7 +144,7 @@ commands)
|
||||
</P>
|
||||
<UL><LI> pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
|
||||
<LI> charged pairwise potentials: Coulombic, point-dipole
|
||||
<LI> manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB
|
||||
<LI> manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB
|
||||
<LI> electron force field (eFF, AWPMD)
|
||||
<LI> coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
|
||||
<LI> mesoscopic potentials: granular, Peridynamics, SPH
|
||||
@ -156,8 +156,8 @@ commands)
|
||||
<LI> water potentials: TIP3P, TIP4P, SPC
|
||||
<LI> implicit solvent potentials: hydrodynamic lubrication, Debye
|
||||
<LI> <A HREF = "http://openkim.org">KIM archive</A> of potentials
|
||||
<LI> long-range Coulombics and dispersion: Ewald, Wolf, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
|
||||
<LI> force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
|
||||
<LI> long-range interactions for charge, point-dipoles, and LJ dispersion: Ewald, Wolf, PPPM (similar to particle-mesh Ewald)
|
||||
<LI> force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
|
||||
<LI> handful of GPU-enabled pair styles
|
||||
<LI> hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
|
||||
<LI> overlaid potentials: superposition of multiple pair potentials
|
||||
|
||||
@ -126,7 +126,7 @@ Particle and model types :h4
|
||||
coarse-grained mesoscale models
|
||||
finite-size spherical and ellipsoidal particles
|
||||
finite-size line segment (2d) and triangle (3d) particles
|
||||
point dipolar particles
|
||||
point dipole particles
|
||||
rigid collections of particles
|
||||
hybrid combinations of these :ul
|
||||
|
||||
@ -140,7 +140,8 @@ commands)
|
||||
Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
|
||||
charged pairwise potentials: Coulombic, point-dipole
|
||||
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
|
||||
embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB
|
||||
embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, \
|
||||
REBO, AIREBO, ReaxFF, COMB
|
||||
electron force field (eFF, AWPMD)
|
||||
coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
|
||||
mesoscopic potentials: granular, Peridynamics, SPH
|
||||
@ -155,9 +156,10 @@ commands)
|
||||
water potentials: TIP3P, TIP4P, SPC
|
||||
implicit solvent potentials: hydrodynamic lubrication, Debye
|
||||
"KIM archive"_http://openkim.org of potentials
|
||||
long-range Coulombics and dispersion: Ewald, Wolf, \
|
||||
PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
|
||||
force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
|
||||
long-range interactions for charge, point-dipoles, and LJ dispersion: \
|
||||
Ewald, Wolf, PPPM (similar to particle-mesh Ewald)
|
||||
force-field compatibility with common CHARMM, AMBER, DREIDING, \
|
||||
OPLS, GROMACS, COMPASS options
|
||||
handful of GPU-enabled pair styles
|
||||
hybrid potentials: multiple pair, bond, angle, dihedral, improper \
|
||||
potentials can be used in one simulation
|
||||
|
||||
@ -100,6 +100,8 @@ any solid-state physics text.
|
||||
but in a more efficient manner than the <I>ewald</I> style. The 1/r^6
|
||||
capability means that Lennard-Jones or Buckingham potentials can be
|
||||
used without a cutoff, i.e. they become full long-range potentials.
|
||||
The <I>ewald/disp</I> style can also be used with point-dipoles <A HREF = "#Toukmaji">(Toukmaji)</A>
|
||||
and is currently the only kspace solver in LAMMPS with this capability.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
@ -214,7 +216,8 @@ errors in K-space for <I>pppm</I> are estimated using equation 38 of
|
||||
using ideas from chapter 3 of <A HREF = "#Hardy">(Hardy)</A>, with equation 3.197
|
||||
of particular note. When using <I>msm</I> with non-periodic boundary
|
||||
conditions, it is expected that the error estimation will be too
|
||||
pessimistic.
|
||||
pessimistic. RMS force errors for dipoles when using <I>ewald/disp</I>
|
||||
are estimated using equations 33 and 46 of <A HREF = "#Wang">(Wang)</A>.
|
||||
</P>
|
||||
<P>See the <A HREF = "kspace_modify.html">kspace_modify</A> command for additional
|
||||
options of the K-space solvers that can be set, including a <I>force</I>
|
||||
@ -250,6 +253,10 @@ more instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>Note that the long-range electrostatic solvers in LAMMPS assume conducting
|
||||
metal (tinfoil) boundary conditions for both charge and dipole
|
||||
interactions. Vacuum boundary conditions are not currently supported.
|
||||
</P>
|
||||
<P>The <I>ewald/disp</I>, <I>ewald</I>, <I>pppm</I>, and <I>msm</I> styles support
|
||||
non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
|
||||
simulation cells may not yet be supported by suffix versions of these
|
||||
@ -303,13 +310,22 @@ Adam Hilger, NY (1989).
|
||||
|
||||
<P><B>(Petersen)</B> Petersen, J Chem Phys, 103, 3668 (1995).
|
||||
</P>
|
||||
<A NAME = "Wang"></A>
|
||||
|
||||
<P><B>(Wang)</B> Wang and Holm, J Chem Phys, 115, 6277 (2001).
|
||||
</P>
|
||||
<A NAME = "Pollock"></A>
|
||||
|
||||
<P><B>(Pollock)</B> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
|
||||
</P>
|
||||
<A NAME = "Veld"></A>
|
||||
|
||||
<P><B>(Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).
|
||||
<P><B>(Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
|
||||
</P>
|
||||
<A NAME = "Toukmaji"></A>
|
||||
|
||||
<P><B>(Toukmaji)</B> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
|
||||
10913 (2000).
|
||||
</P>
|
||||
<A NAME = "Isele-Holder"></A>
|
||||
|
||||
|
||||
@ -93,6 +93,8 @@ The {ewald/disp} style adds a long-range dispersion sum option for
|
||||
but in a more efficient manner than the {ewald} style. The 1/r^6
|
||||
capability means that Lennard-Jones or Buckingham potentials can be
|
||||
used without a cutoff, i.e. they become full long-range potentials.
|
||||
The {ewald/disp} style can also be used with point-dipoles "(Toukmaji)"_#Toukmaji
|
||||
and is currently the only kspace solver in LAMMPS with this capability.
|
||||
|
||||
:line
|
||||
|
||||
@ -207,7 +209,8 @@ errors in K-space for {pppm} are estimated using equation 38 of
|
||||
using ideas from chapter 3 of "(Hardy)"_#Hardy, with equation 3.197
|
||||
of particular note. When using {msm} with non-periodic boundary
|
||||
conditions, it is expected that the error estimation will be too
|
||||
pessimistic.
|
||||
pessimistic. RMS force errors for dipoles when using {ewald/disp}
|
||||
are estimated using equations 33 and 46 of "(Wang)"_#Wang.
|
||||
|
||||
See the "kspace_modify"_kspace_modify.html command for additional
|
||||
options of the K-space solvers that can be set, including a {force}
|
||||
@ -243,6 +246,10 @@ more instructions on how to use the accelerated styles effectively.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
Note that the long-range electrostatic solvers in LAMMPS assume conducting
|
||||
metal (tinfoil) boundary conditions for both charge and dipole
|
||||
interactions. Vacuum boundary conditions are not currently supported.
|
||||
|
||||
The {ewald/disp}, {ewald}, {pppm}, and {msm} styles support
|
||||
non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
|
||||
simulation cells may not yet be supported by suffix versions of these
|
||||
@ -291,11 +298,18 @@ Adam Hilger, NY (1989).
|
||||
:link(Petersen)
|
||||
[(Petersen)] Petersen, J Chem Phys, 103, 3668 (1995).
|
||||
|
||||
:link(Wang)
|
||||
[(Wang)] Wang and Holm, J Chem Phys, 115, 6277 (2001).
|
||||
|
||||
:link(Pollock)
|
||||
[(Pollock)] Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
|
||||
|
||||
:link(Veld)
|
||||
[(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).
|
||||
[(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
|
||||
|
||||
:link(Toukmaji)
|
||||
[(Toukmaji)] Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
|
||||
10913 (2000).
|
||||
|
||||
:link(Isele-Holder)
|
||||
[(Isele-Holder)] Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012).
|
||||
|
||||
@ -9,40 +9,70 @@
|
||||
|
||||
<HR>
|
||||
|
||||
<H3>pair_style dipole/cut command
|
||||
<H3>pair_style lj/cut/dipole/cut command
|
||||
</H3>
|
||||
<H3>pair_style dipole/cut/gpu command
|
||||
<H3>pair_style lj/cut/dipole/cut/gpu command
|
||||
</H3>
|
||||
<H3>pair_style dipole/cut/omp command
|
||||
<H3>pair_style lj/cut/dipole/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style dipole/sf command
|
||||
<H3>pair_style lj/sf/dipole/sf command
|
||||
</H3>
|
||||
<H3>pair_style dipole/sf/gpu command
|
||||
<H3>pair_style lj/sf/dipole/sf/gpu command
|
||||
</H3>
|
||||
<H3>pair_style dipole/sf/omp command
|
||||
<H3>pair_style lj/sf/dipole/sf/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/dipole/long command
|
||||
</H3>
|
||||
<H3>pair_style lj/long/dipole/long command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style dipole/cut cutoff (cutoff2)
|
||||
<PRE>pair_style lj/cut/dipole/cut cutoff (cutoff2)
|
||||
</PRE>
|
||||
<PRE>pair_style dipole/sf cutoff (cutoff2)
|
||||
<PRE>pair_style lj/sf/dipole/sf cutoff (cutoff2)
|
||||
</PRE>
|
||||
<UL><LI>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)
|
||||
<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<PRE>pair_style lj/cut/dipole/long cutoff (cutoff2)
|
||||
</PRE>
|
||||
<PRE>pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
|
||||
</PRE>
|
||||
<UL><LI>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)
|
||||
|
||||
<LI>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units)
|
||||
|
||||
<LI>flag_lj = <I>long</I> or <I>cut</I> or <I>off</I>
|
||||
|
||||
<PRE> <I>long</I> = use long-range damping on dispersion 1/r^6 term
|
||||
<I>cut</I> = use a cutoff on dispersion 1/r^6 term
|
||||
<I>off</I> = omit disperion 1/r^6 term entirely
|
||||
</PRE>
|
||||
<LI>flag_coul = <I>long</I> or <I>off</I>
|
||||
|
||||
<PRE> <I>long</I> = use long-range damping on Coulombic 1/r and point-dipole terms
|
||||
<I>off</I> = omit Coulombic and point-dipole terms entirely
|
||||
</PRE>
|
||||
|
||||
</UL>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>pair_style dipole/cut 10.0
|
||||
<PRE>pair_style lj/cut/dipole/cut 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0
|
||||
</PRE>
|
||||
<PRE>pair_style dipole/sf 9.0
|
||||
<PRE>pair_style lj/sf/dipole/sf 9.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0
|
||||
</PRE>
|
||||
<PRE>pair_style lj/cut/dipole/long 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0
|
||||
</PRE>
|
||||
<PRE>pair_style lj/long/dipole/long long long 3.5 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>Style <I>dipole/cut</I> computes interactions between pairs of particles
|
||||
<P>Style <I>lj/cut/dipole/cut</I> computes interactions between pairs of particles
|
||||
that each have a charge and/or a point dipole moment. In addition to
|
||||
the usual Lennard-Jones interaction between the particles (Elj) the
|
||||
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
||||
@ -59,17 +89,17 @@ and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
|
||||
torques do not act symmetrically. These formulas are discussed in
|
||||
<A HREF = "#Allen">(Allen)</A> and in <A HREF = "#Toukmaji">(Toukmaji)</A>.
|
||||
</P>
|
||||
<P>Style <I>dipole/sf</I> computes "shifted-force" interactions between pairs
|
||||
of particles that each have a charge and/or a point dipole moment. In
|
||||
general, a shifted-force potential is a (sligthly) modified potential
|
||||
containing extra terms that make both the energy and its derivative go
|
||||
to zero at the cutoff distance; this removes (cutoff-related) problems
|
||||
in energy conservation and any numerical instability in the equations
|
||||
of motion <A HREF = "#Allen">(Allen)</A>. Shifted-force interactions for the
|
||||
Lennard-Jones (E_LJ), charge-charge (Eqq), charge-dipole (Eqp),
|
||||
dipole-charge (Epq) and dipole-dipole (Epp) potentials are computed by
|
||||
these formulas for the energy (E), force (F), and torque (T) between
|
||||
particles I and J:
|
||||
<P>Style <I>lj/sf/dipole/sf</I> computes "shifted-force" interactions between
|
||||
pairs of particles that each have a charge and/or a point dipole
|
||||
moment. In general, a shifted-force potential is a (sligthly) modified
|
||||
potential containing extra terms that make both the energy and its
|
||||
derivative go to zero at the cutoff distance; this removes
|
||||
(cutoff-related) problems in energy conservation and any numerical
|
||||
instability in the equations of motion <A HREF = "#Allen">(Allen)</A>. Shifted-force
|
||||
interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
|
||||
charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
|
||||
potentials are computed by these formulas for the energy (E), force
|
||||
(F), and torque (T) between particles I and J:
|
||||
</P>
|
||||
<CENTER><IMG SRC = "Eqs/pair_dipole_sf.jpg">
|
||||
</CENTER>
|
||||
@ -95,9 +125,40 @@ both the LJ and Coulombic (q,p) terms. If two cutoffs are specified,
|
||||
they are used as cutoffs for the LJ and Coulombic (q,p) terms
|
||||
respectively.
|
||||
</P>
|
||||
<P>Style <I>lj/cut/dipole/long</I> computes long-range point-dipole
|
||||
interactions as discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Dipole-dipole,
|
||||
dipole-charge, and charge-charge interactions are all supported, along
|
||||
with the standard 12/6 Lennard-Jones interactions, which are computed
|
||||
with a cutoff. A <A HREF = "kspace_style.html">kspace_style</A> must be defined to
|
||||
use this pair style. Currently, only <A HREF = "kspace_style.html">kspace_style
|
||||
ewald/disp</A> support long-range point-dipole
|
||||
interactions.
|
||||
</P>
|
||||
<P>Style <I>lj/long/dipole/long</I> also computes point-dipole interactions as
|
||||
discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Long-range dipole-dipole,
|
||||
dipole-charge, and charge-charge interactions are all supported, along
|
||||
with the standard 12/6 Lennard-Jones interactions. LJ interactions can
|
||||
be cutoff or long-ranged.
|
||||
</P>
|
||||
<P>For style <I>lj/long/dipole/long</I>, if <I>flag_lj</I> is set to <I>long</I>, no
|
||||
cutoff is used on the LJ 1/r^6 dispersion term. The long-range
|
||||
portion is calculated by using the <A HREF = "kspace_style.html">kspace_style
|
||||
ewald_disp</A> command. The specified LJ cutoff then
|
||||
determines which portion of the LJ interactions are computed directly
|
||||
by the pair potential versus which part is computed in reciprocal
|
||||
space via the Kspace style. If <I>flag_lj</I> is set to <I>cut</I>, the LJ
|
||||
interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style
|
||||
lj/cut</A>. If <I>flag_coul</I> is set to <I>long</I>, no cutoff is
|
||||
used on the Coulombic or dipole interactions. The long-range portion
|
||||
is calculated by using <I>ewald_disp</I> of the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command. If <I>flag_coul</I> is set to
|
||||
<I>off</I>, Coulombic and dipole interactions are not computed at all.
|
||||
</P>
|
||||
<P>Atoms with dipole moments should be integrated using the <A HREF = "fix_nve_sphere.html">fix
|
||||
nve/sphere update dipole</A> command to rotate the
|
||||
dipole moments. The <A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
|
||||
dipole moments. The <I>omega</I> option on the <A HREF = "fix_langevin.html">fix
|
||||
langevin</A> command can be used to thermostat the
|
||||
rotational motion. The <A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
|
||||
command can be used to monitor the temperature, since it includes
|
||||
rotational degrees of freedom. The <A HREF = "atom_style.html">atom_style
|
||||
dipole</A> command should be used since it defines the
|
||||
@ -183,14 +244,18 @@ to be specified in an input script that reads a restart file.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>The <I>dipole/cut</I> style is part of the DIPOLE package. It is only
|
||||
enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
<P>The <I>lj/cut/dipole/cut</I>, <I>lj/cut/dipole/long</I>, and
|
||||
<I>lj/long/dipole/long</I> styles are part of the DIPOLE package. They are
|
||||
only enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>The <I>dipole/sf</I> style is part of the USER-MISC package. It is only
|
||||
enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
<P>The <I>lj/sf/dipole/sf</I> style is part of the USER-MISC package. It is
|
||||
only enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>Using dipole pair styles with <I>electron</I> <A HREF = "units.html">units</A> is not
|
||||
currently supported.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||
|
||||
@ -6,34 +6,54 @@
|
||||
|
||||
:line
|
||||
|
||||
pair_style dipole/cut command :h3
|
||||
pair_style dipole/cut/gpu command :h3
|
||||
pair_style dipole/cut/omp command :h3
|
||||
pair_style dipole/sf command :h3
|
||||
pair_style dipole/sf/gpu command :h3
|
||||
pair_style dipole/sf/omp command :h3
|
||||
pair_style lj/cut/dipole/cut command :h3
|
||||
pair_style lj/cut/dipole/cut/gpu command :h3
|
||||
pair_style lj/cut/dipole/cut/omp command :h3
|
||||
pair_style lj/sf/dipole/sf command :h3
|
||||
pair_style lj/sf/dipole/sf/gpu command :h3
|
||||
pair_style lj/sf/dipole/sf/omp command :h3
|
||||
pair_style lj/cut/dipole/long command :h3
|
||||
pair_style lj/long/dipole/long command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style dipole/cut cutoff (cutoff2) :pre
|
||||
pair_style dipole/sf cutoff (cutoff2) :pre
|
||||
pair_style lj/cut/dipole/cut cutoff (cutoff2) :pre
|
||||
pair_style lj/sf/dipole/sf cutoff (cutoff2) :pre
|
||||
pair_style lj/cut/dipole/long cutoff (cutoff2) :pre
|
||||
pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2) :pre
|
||||
|
||||
cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units) :ul
|
||||
cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units) :ulb,l
|
||||
cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units) :l
|
||||
flag_lj = {long} or {cut} or {off} :l
|
||||
{long} = use long-range damping on dispersion 1/r^6 term
|
||||
{cut} = use a cutoff on dispersion 1/r^6 term
|
||||
{off} = omit disperion 1/r^6 term entirely :pre
|
||||
flag_coul = {long} or {off} :l
|
||||
{long} = use long-range damping on Coulombic 1/r and point-dipole terms
|
||||
{off} = omit Coulombic and point-dipole terms entirely :pre
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
||||
pair_style dipole/cut 10.0
|
||||
pair_style lj/cut/dipole/cut 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
|
||||
|
||||
pair_style dipole/sf 9.0
|
||||
pair_style lj/sf/dipole/sf 9.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
|
||||
|
||||
pair_style lj/cut/dipole/long 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
|
||||
|
||||
pair_style lj/long/dipole/long long long 3.5 10.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
Style {dipole/cut} computes interactions between pairs of particles
|
||||
Style {lj/cut/dipole/cut} computes interactions between pairs of particles
|
||||
that each have a charge and/or a point dipole moment. In addition to
|
||||
the usual Lennard-Jones interaction between the particles (Elj) the
|
||||
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
||||
@ -50,17 +70,17 @@ and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
|
||||
torques do not act symmetrically. These formulas are discussed in
|
||||
"(Allen)"_#Allen and in "(Toukmaji)"_#Toukmaji.
|
||||
|
||||
Style {dipole/sf} computes "shifted-force" interactions between pairs
|
||||
of particles that each have a charge and/or a point dipole moment. In
|
||||
general, a shifted-force potential is a (sligthly) modified potential
|
||||
containing extra terms that make both the energy and its derivative go
|
||||
to zero at the cutoff distance; this removes (cutoff-related) problems
|
||||
in energy conservation and any numerical instability in the equations
|
||||
of motion "(Allen)"_#Allen. Shifted-force interactions for the
|
||||
Lennard-Jones (E_LJ), charge-charge (Eqq), charge-dipole (Eqp),
|
||||
dipole-charge (Epq) and dipole-dipole (Epp) potentials are computed by
|
||||
these formulas for the energy (E), force (F), and torque (T) between
|
||||
particles I and J:
|
||||
Style {lj/sf/dipole/sf} computes "shifted-force" interactions between
|
||||
pairs of particles that each have a charge and/or a point dipole
|
||||
moment. In general, a shifted-force potential is a (sligthly) modified
|
||||
potential containing extra terms that make both the energy and its
|
||||
derivative go to zero at the cutoff distance; this removes
|
||||
(cutoff-related) problems in energy conservation and any numerical
|
||||
instability in the equations of motion "(Allen)"_#Allen. Shifted-force
|
||||
interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
|
||||
charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
|
||||
potentials are computed by these formulas for the energy (E), force
|
||||
(F), and torque (T) between particles I and J:
|
||||
|
||||
:c,image(Eqs/pair_dipole_sf.jpg)
|
||||
:c,image(Eqs/pair_dipole_sf2.jpg)
|
||||
@ -85,9 +105,40 @@ both the LJ and Coulombic (q,p) terms. If two cutoffs are specified,
|
||||
they are used as cutoffs for the LJ and Coulombic (q,p) terms
|
||||
respectively.
|
||||
|
||||
Style {lj/cut/dipole/long} computes long-range point-dipole
|
||||
interactions as discussed in "(Toukmaji)"_#Toukmaji. Dipole-dipole,
|
||||
dipole-charge, and charge-charge interactions are all supported, along
|
||||
with the standard 12/6 Lennard-Jones interactions, which are computed
|
||||
with a cutoff. A "kspace_style"_kspace_style.html must be defined to
|
||||
use this pair style. Currently, only "kspace_style
|
||||
ewald/disp"_kspace_style.html support long-range point-dipole
|
||||
interactions.
|
||||
|
||||
Style {lj/long/dipole/long} also computes point-dipole interactions as
|
||||
discussed in "(Toukmaji)"_#Toukmaji. Long-range dipole-dipole,
|
||||
dipole-charge, and charge-charge interactions are all supported, along
|
||||
with the standard 12/6 Lennard-Jones interactions. LJ interactions can
|
||||
be cutoff or long-ranged.
|
||||
|
||||
For style {lj/long/dipole/long}, if {flag_lj} is set to {long}, no
|
||||
cutoff is used on the LJ 1/r^6 dispersion term. The long-range
|
||||
portion is calculated by using the "kspace_style
|
||||
ewald_disp"_kspace_style.html command. The specified LJ cutoff then
|
||||
determines which portion of the LJ interactions are computed directly
|
||||
by the pair potential versus which part is computed in reciprocal
|
||||
space via the Kspace style. If {flag_lj} is set to {cut}, the LJ
|
||||
interactions are simply cutoff, as with "pair_style
|
||||
lj/cut"_pair_lj.html. If {flag_coul} is set to {long}, no cutoff is
|
||||
used on the Coulombic or dipole interactions. The long-range portion
|
||||
is calculated by using {ewald_disp} of the
|
||||
"kspace_style"_kspace_style.html command. If {flag_coul} is set to
|
||||
{off}, Coulombic and dipole interactions are not computed at all.
|
||||
|
||||
Atoms with dipole moments should be integrated using the "fix
|
||||
nve/sphere update dipole"_fix_nve_sphere.html command to rotate the
|
||||
dipole moments. The "compute temp/sphere"_compute_temp_sphere.html
|
||||
dipole moments. The {omega} option on the "fix
|
||||
langevin"_fix_langevin.html command can be used to thermostat the
|
||||
rotational motion. The "compute temp/sphere"_compute_temp_sphere.html
|
||||
command can be used to monitor the temperature, since it includes
|
||||
rotational degrees of freedom. The "atom_style
|
||||
dipole"_atom_style.html command should be used since it defines the
|
||||
@ -173,14 +224,18 @@ This pair style can only be used via the {pair} keyword of the
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
The {dipole/cut} style is part of the DIPOLE package. It is only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
The {lj/cut/dipole/cut}, {lj/cut/dipole/long}, and
|
||||
{lj/long/dipole/long} styles are part of the DIPOLE package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
The {dipole/sf} style is part of the USER-MISC package. It is only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
The {lj/sf/dipole/sf} style is part of the USER-MISC package. It is
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
Using dipole pair styles with {electron} "units"_units.html is not
|
||||
currently supported.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"pair_coeff"_pair_coeff.html
|
||||
|
||||
@ -25,9 +25,10 @@
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>lj/long/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
|
||||
flag_lj = <I>long</I> or <I>cut</I>
|
||||
flag_lj = <I>long</I> or <I>cut</I> or <I>off</I>
|
||||
<I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
|
||||
<I>cut</I> = use a cutoff
|
||||
<I>cut</I> = use a cutoff on dispersion 1/r^6 term
|
||||
<I>off</I> = omit disperion 1/r^6 term entirely
|
||||
flag_coul = <I>long</I> or <I>off</I>
|
||||
<I>long</I> = use Kspace long-range summation for Coulombic 1/r term
|
||||
<I>off</I> = omit Coulombic term
|
||||
|
||||
@ -18,9 +18,10 @@ pair_style style args :pre
|
||||
style = {lj/long/coul/long} or {lj/long/tip4p/long}
|
||||
args = list of arguments for a particular style :ul
|
||||
{lj/long/coul/long} args = flag_lj flag_coul cutoff (cutoff2)
|
||||
flag_lj = {long} or {cut}
|
||||
flag_lj = {long} or {cut} or {off}
|
||||
{long} = use Kspace long-range summation for dispersion 1/r^6 term
|
||||
{cut} = use a cutoff
|
||||
{cut} = use a cutoff on dispersion 1/r^6 term
|
||||
{off} = omit disperion 1/r^6 term entirely
|
||||
flag_coul = {long} or {off}
|
||||
{long} = use Kspace long-range summation for Coulombic 1/r term
|
||||
{off} = omit Coulombic term
|
||||
|
||||
Reference in New Issue
Block a user