forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9306 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
fd75622da3
commit
7930d8b34f
|
|
@ -419,25 +419,26 @@ potentials. Click on the style itself for a full description:
|
|||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo</A></TD><TD ><A HREF = "pair_beck.html">beck</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD><TD ><A HREF = "pair_born.html">born</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf</A></TD><TD ><A HREF = "pair_brownian.html">brownian</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_colloid.html">colloid</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf</A></TD><TD ><A HREF = "pair_coul.html">coul/long</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_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf</A></TD><TD ><A HREF = "pair_brownian.html">brownian</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_comb.html">comb</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_coul.html">coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><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><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_long.html">lj/long/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD></TR>
|
||||
<TR ALIGN="center"><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_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_morse.html">morse</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_airebo.html">rebo</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_table.html">table</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/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_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
|
||||
|
|
@ -458,42 +459,42 @@ package</A>.
|
|||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_adp.html">adp/omp</A></TD><TD ><A HREF = "pair_airebo.html">airebo/omp</A></TD><TD ><A HREF = "pair_beck.html">beck/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long/gpu</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf/gpu</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/gpu</A></TD><TD ><A HREF = "pair_born.html">born/omp</A></TD><TD ><A HREF = "pair_brownian.html">brownian/omp</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/omp</A></TD><TD ><A HREF = "pair_colloid.html">colloid/gpu</A></TD><TD ><A HREF = "pair_colloid.html">colloid/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/cut/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/debye/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">dipole/cut/omp</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat/omp</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs/gpu</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_edip.html">edip/omp</A></TD><TD ><A HREF = "pair_eim.html">eim/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss/gpu</A></TD><TD ><A HREF = "pair_gauss.html">gauss/omp</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/cuda</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj/omp</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse/omp</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/pppm/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/pppm/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/omp</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long/omp</A></TD><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></TR>
|
||||
<TR ALIGN="center"><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><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></TR>
|
||||
<TR ALIGN="center"><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><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/pppm/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long/opt</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/cuda</A></TD><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></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/gpu</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/omp</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long/gpu</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_sf.html">lj/sf/omp</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/cuda</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/omp</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj96.html">lj96/cut/cuda</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/gpu</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/omp</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly/omp</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline/omp</A></TD><TD ><A HREF = "pair_morse.html">morse/cuda</A></TD><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/omp</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_peri.html">peri/lps/omp</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo/omp</A></TD><TD ><A HREF = "pair_resquared.html">resquared/gpu</A></TD><TD ><A HREF = "pair_resquared.html">resquared/omp</A></TD><TD ><A HREF = "pair_soft.html">soft/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw/cuda</A></TD><TD ><A HREF = "pair_sw.html">sw/omp</A></TD><TD ><A HREF = "pair_table.html">table/gpu</A></TD><TD ><A HREF = "pair_table.html">table/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff.html">tersoff/cuda</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/omp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table/omp</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tri_lj.html">tri/lj/omp</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa/gpu</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa/omp</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid/omp</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long/gpu</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/wolf/omp</A></TD><TD ><A HREF = "pair_born.html">born/gpu</A></TD><TD ><A HREF = "pair_born.html">born/omp</A></TD><TD ><A HREF = "pair_brownian.html">brownian/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian/poly/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm/omp</A></TD></TR>
|
||||
<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_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>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_edip.html">edip/omp</A></TD><TD ><A HREF = "pair_eim.html">eim/omp</A></TD><TD ><A HREF = "pair_gauss.html">gauss/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss/omp</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/cuda</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/omp</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse/omp</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/msm/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/omp</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long/omp</A></TD></TR>
|
||||
<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/opt</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><TD ><A HREF = "pair_lj_expand.html">lj/expand/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><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><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><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_sdk.html">lj/sdk/gpu</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long/gpu</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long/omp</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf/omp</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/omp</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear/omp</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/cuda</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj96.html">lj96/cut/omp</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/omp</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly/omp</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/cuda</A></TD><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/omp</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps/omp</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb/omp</A></TD><TD ><A HREF = "pair_airebo.html">rebo/omp</A></TD><TD ><A HREF = "pair_resquared.html">resquared/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_resquared.html">resquared/omp</A></TD><TD ><A HREF = "pair_soft.html">soft/omp</A></TD><TD ><A HREF = "pair_sw.html">sw/cuda</A></TD><TD ><A HREF = "pair_sw.html">sw/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table/gpu</A></TD><TD ><A HREF = "pair_table.html">table/omp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/cuda</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff.html">tersoff/table/omp</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl/omp</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj/omp</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa/omp</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid/gpu</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
|
@ -637,8 +638,8 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
|||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">ewald/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/cuda</A></TD><TD ><A HREF = "kspace_style.html">pppm/gpu</A></TD><TD ><A HREF = "kspace_style.html">pppm/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/cg/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/tip4p/omp</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">ewald/omp</A></TD><TD ><A HREF = "kspace_style.html">msm/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/cuda</A></TD><TD ><A HREF = "kspace_style.html">pppm/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/cg/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/tip4p/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
</HTML>
|
||||
|
|
|
|||
|
|
@ -636,12 +636,14 @@ potentials. Click on the style itself for a full description:
|
|||
"bop"_pair_bop.html,
|
||||
"born"_pair_born.html,
|
||||
"born/coul/long"_pair_born.html,
|
||||
"born/coul/msm"_pair_born.html,
|
||||
"born/coul/wolf"_pair_born.html,
|
||||
"brownian"_pair_brownian.html,
|
||||
"brownian/poly"_pair_brownian.html,
|
||||
"buck"_pair_buck.html,
|
||||
"buck/coul/cut"_pair_buck.html,
|
||||
"buck/coul/long"_pair_buck.html,
|
||||
"buck/coul/msm"_pair_buck.html,
|
||||
"buck/long/coul/long"_pair_buck_long.html,
|
||||
"colloid"_pair_colloid.html,
|
||||
"comb"_pair_comb.html,
|
||||
|
|
@ -649,6 +651,7 @@ potentials. Click on the style itself for a full description:
|
|||
"coul/debye"_pair_coul.html,
|
||||
"coul/dsf"_pair_coul.html,
|
||||
"coul/long"_pair_coul.html,
|
||||
"coul/msm"_pair_coul.html,
|
||||
"coul/wolf"_pair_coul.html,
|
||||
"dipole/cut"_pair_dipole.html,
|
||||
"dpd"_pair_dpd.html,
|
||||
|
|
@ -671,6 +674,7 @@ potentials. Click on the style itself for a full description:
|
|||
"lj/charmm/coul/charmm"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/implicit"_pair_charmm.html,
|
||||
"lj/charmm/coul/long"_pair_charmm.html,
|
||||
"lj/charmm/coul/msm"_pair_charmm.html,
|
||||
"lj/class2"_pair_class2.html,
|
||||
"lj/class2/coul/cut"_pair_class2.html,
|
||||
"lj/class2/coul/long"_pair_class2.html,
|
||||
|
|
@ -679,6 +683,7 @@ potentials. Click on the style itself for a full description:
|
|||
"lj/cut/coul/debye"_pair_lj.html,
|
||||
"lj/cut/coul/dsf"_pair_lj.html,
|
||||
"lj/cut/coul/long"_pair_lj.html,
|
||||
"lj/cut/coul/msm"_pair_lj.html,
|
||||
"lj/long/coul/long"_pair_lj_long.html,
|
||||
"lj/cut/tip4p/long"_pair_lj.html,
|
||||
"lj/long/tip4p/long"_pair_lj_long.html,
|
||||
|
|
@ -744,6 +749,7 @@ package"_Section_accelerate.html.
|
|||
"born/coul/long/cuda"_pair_born.html,
|
||||
"born/coul/long/gpu"_pair_born.html,
|
||||
"born/coul/long/omp"_pair_born.html,
|
||||
"born/coul/msm/omp"_pair_born.html,
|
||||
"born/coul/wolf/gpu"_pair_born.html,
|
||||
"born/coul/wolf/omp"_pair_born.html,
|
||||
"born/gpu"_pair_born.html,
|
||||
|
|
@ -756,6 +762,7 @@ package"_Section_accelerate.html.
|
|||
"buck/coul/long/cuda"_pair_buck.html,
|
||||
"buck/coul/long/gpu"_pair_buck.html,
|
||||
"buck/coul/long/omp"_pair_buck.html,
|
||||
"buck/coul/msm/omp"_pair_buck.html,
|
||||
"buck/cuda"_pair_buck.html,
|
||||
"buck/long/coul/long/omp"_pair_buck_long.html,
|
||||
"buck/gpu"_pair_buck.html,
|
||||
|
|
@ -768,6 +775,7 @@ package"_Section_accelerate.html.
|
|||
"coul/dsf/gpu"_pair_coul.html,
|
||||
"coul/long/gpu"_pair_coul.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,
|
||||
|
|
@ -809,13 +817,12 @@ package"_Section_accelerate.html.
|
|||
"lj/charmm/coul/long/gpu"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/omp"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/opt"_pair_charmm.html,
|
||||
"lj/charmm/coul/pppm/omp"_pair_charmm.html,
|
||||
"lj/class2/coul/cut/cuda"_pair_class2.html,
|
||||
"lj/class2/coul/cut/omp"_pair_class2.html,
|
||||
"lj/class2/coul/long/cuda"_pair_class2.html,
|
||||
"lj/class2/coul/long/gpu"_pair_class2.html,
|
||||
"lj/class2/coul/pppm/omp"_pair_class2.html,
|
||||
"lj/class2/coul/long/omp"_pair_class2.html,
|
||||
"lj/class2/coul/msm/omp"_pair_class2.html,
|
||||
"lj/class2/cuda"_pair_class2.html,
|
||||
"lj/class2/gpu"_pair_class2.html,
|
||||
"lj/class2/omp"_pair_class2.html,
|
||||
|
|
@ -831,7 +838,7 @@ package"_Section_accelerate.html.
|
|||
"lj/cut/coul/long/gpu"_pair_lj.html,
|
||||
"lj/cut/coul/long/omp"_pair_lj.html,
|
||||
"lj/cut/coul/long/opt"_pair_lj.html,
|
||||
"lj/cut/coul/pppm/omp"_pair_lj.html,
|
||||
"lj/cut/coul/msm/opt"_pair_lj.html,
|
||||
"lj/cut/cuda"_pair_lj.html,
|
||||
"lj/cut/experimental/cuda"_pair_lj.html,
|
||||
"lj/cut/gpu"_pair_lj.html,
|
||||
|
|
@ -1065,6 +1072,7 @@ built with the "appropriate accelerated
|
|||
package"_Section_accelerate.html.
|
||||
|
||||
"ewald/omp"_kspace_style.html,
|
||||
"msm/omp"_kspace_style.html,
|
||||
"pppm/cuda"_kspace_style.html,
|
||||
"pppm/gpu"_kspace_style.html,
|
||||
"pppm/omp"_kspace_style.html,
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@
|
|||
</P>
|
||||
<PRE>kspace_style style value
|
||||
</PRE>
|
||||
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/disp</I> or <I>ewald/omp</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/disp</I> or <I>pppm/tip4p</I> or <I>pppm/disp/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>msm</I>
|
||||
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/disp</I> or <I>ewald/omp</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/disp</I> or <I>pppm/tip4p</I> or <I>pppm/disp/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>msm</I> or <I>msm/omp</I>
|
||||
|
||||
<PRE> <I>none</I> value = none
|
||||
<I>ewald</I> value = accuracy
|
||||
|
|
@ -44,6 +44,8 @@
|
|||
<I>pppm/tip4p/omp</I> value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
<I>msm</I> value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
<I>msm/omp</I> value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
</PRE>
|
||||
|
||||
|
|
|
|||
|
|
@ -12,7 +12,7 @@ kspace_style command :h3
|
|||
|
||||
kspace_style style value :pre
|
||||
|
||||
style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} or {pppm/disp} or {pppm/tip4p} or {pppm/disp/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {msm} :ulb,l
|
||||
style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} or {pppm/disp} or {pppm/tip4p} or {pppm/disp/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {msm} or {msm/omp} :ulb,l
|
||||
{none} value = none
|
||||
{ewald} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
|
|
@ -40,6 +40,8 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
|
|||
{pppm/tip4p/omp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{msm} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{msm/omp} value = accuracy
|
||||
accuracy = desired relative error in forces :pre
|
||||
:ule
|
||||
|
||||
|
|
|
|||
|
|
@ -23,6 +23,10 @@
|
|||
</H3>
|
||||
<H3>pair_style born/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/msm command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/msm/omp command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/wolf command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/wolf/gpu command
|
||||
|
|
@ -33,7 +37,7 @@
|
|||
</P>
|
||||
<PRE>pair_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>born</I> or <I>born/coul/long</I> or <I>born/coul/wolf</I>
|
||||
<UL><LI>style = <I>born</I> or <I>born/coul/long</I> or <I>born/coul/msm</I> or <I>born/coul/wolf</I>
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>born</I> args = cutoff
|
||||
|
|
@ -41,6 +45,9 @@
|
|||
<I>born/coul/long</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>born/coul/msm</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>born/coul/wolf</I> args = alpha cutoff (cutoff2)
|
||||
alpha = damping parameter (inverse distance units)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
|
|
@ -57,6 +64,11 @@ pair_style born/coul/long 10.0 8.0
|
|||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
|
||||
</PRE>
|
||||
<PRE>pair_style born/coul/msm 10.0
|
||||
pair_style born/coul/msm 10.0 8.0
|
||||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
|
||||
</PRE>
|
||||
<PRE>pair_style born/coul/wolf 0.25 10.0
|
||||
pair_style born/coul/wolf 0.25 10.0 9.0
|
||||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
|
|
@ -72,27 +84,24 @@ potential described in <A HREF = "#FumiTosi">(Fumi and Tosi)</A>, given by
|
|||
<P>where sigma is an interaction-dependent length parameter, rho is an
|
||||
ionic-pair dependent length parameter, and Rc is the cutoff.
|
||||
</P>
|
||||
<P>The <I>born/coul/long</I> style adds a Coulombic term as described for the
|
||||
<A HREF = "pair_coul.html">coul/long</A> pair style. An additional damping factor
|
||||
is applied to the Coulombic term so it can be used in conjunction with
|
||||
the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
<P>The styles with <I>coul/long</I> or <I>coul/msm</I> add a Coulombic term as
|
||||
described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles. An additional
|
||||
damping factor is applied to the Coulombic term so it can be used in
|
||||
conjunction with the <A HREF = "kspace_style.html">kspace_style</A> command and its
|
||||
<I>ewald</I> or <I>pppm</I> of <I>msm</I> option. The Coulombic cutoff specified for
|
||||
this style means that pairwise interactions within this distance are
|
||||
computed directly; interactions outside that distance are computed in
|
||||
reciprocal space.
|
||||
</P>
|
||||
<P>If one cutoff is specified for the <I>born/coul/long</I> style, it is used
|
||||
for both the A,C,D and Coulombic terms. If two cutoffs are specified,
|
||||
the first is used as the cutoff for the A,C,D terms, and the second is
|
||||
the cutoff for the Coulombic term.
|
||||
<P>If one cutoff is specified for the <I>born/coul/long</I> and
|
||||
<I>born/coul/msm</I> style, it is used for both the A,C,D and Coulombic
|
||||
terms. If two cutoffs are specified, the first is used as the cutoff
|
||||
for the A,C,D terms, and the second is the cutoff for the Coulombic
|
||||
term.
|
||||
</P>
|
||||
<P>The <I>born/coul/wolf</I> style adds a Coulombic term as described for the
|
||||
Wolf potential in the <A HREF = "pair_coul.html">coul/wolf</A> pair style.
|
||||
</P>
|
||||
<P>If one cutoff is specified for the <I>born/coulk/long</I> style, it is used
|
||||
for both the A,C,D and Coulombic terms. If two cutoffs are specified,
|
||||
the first is used as the cutoff for the A,C,D terms, and the second is
|
||||
the cutoff for the Coulombic term.
|
||||
</P>
|
||||
<P>Note that these potentials are related to the <A HREF = "pair_born.html">Buckingham
|
||||
potential</A>.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -14,6 +14,8 @@ pair_style born/coul/long command :h3
|
|||
pair_style born/coul/long/cuda command :h3
|
||||
pair_style born/coul/long/gpu command :h3
|
||||
pair_style born/coul/long/omp command :h3
|
||||
pair_style born/coul/msm command :h3
|
||||
pair_style born/coul/msm/omp command :h3
|
||||
pair_style born/coul/wolf command :h3
|
||||
pair_style born/coul/wolf/gpu command :h3
|
||||
pair_style born/coul/wolf/omp command :h3
|
||||
|
|
@ -22,13 +24,16 @@ pair_style born/coul/wolf/omp command :h3
|
|||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {born} or {born/coul/long} or {born/coul/wolf}
|
||||
style = {born} or {born/coul/long} or {born/coul/msm} or {born/coul/wolf}
|
||||
args = list of arguments for a particular style :ul
|
||||
{born} args = cutoff
|
||||
cutoff = global cutoff for non-Coulombic interactions (distance units)
|
||||
{born/coul/long} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{born/coul/msm} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{born/coul/wolf} args = alpha cutoff (cutoff2)
|
||||
alpha = damping parameter (inverse distance units)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
|
|
@ -45,6 +50,11 @@ pair_style born/coul/long 10.0 8.0
|
|||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
|
||||
|
||||
pair_style born/coul/msm 10.0
|
||||
pair_style born/coul/msm 10.0 8.0
|
||||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
|
||||
|
||||
pair_style born/coul/wolf 0.25 10.0
|
||||
pair_style born/coul/wolf 0.25 10.0 9.0
|
||||
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
|
||||
|
|
@ -60,27 +70,24 @@ potential described in "(Fumi and Tosi)"_#FumiTosi, given by
|
|||
where sigma is an interaction-dependent length parameter, rho is an
|
||||
ionic-pair dependent length parameter, and Rc is the cutoff.
|
||||
|
||||
The {born/coul/long} style adds a Coulombic term as described for the
|
||||
"coul/long"_pair_coul.html pair style. An additional damping factor
|
||||
is applied to the Coulombic term so it can be used in conjunction with
|
||||
the "kspace_style"_kspace_style.html command and its {ewald} or {pppm}
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
The styles with {coul/long} or {coul/msm} add a Coulombic term as
|
||||
described for the "lj/cut"_pair_lj.html pair styles. An additional
|
||||
damping factor is applied to the Coulombic term so it can be used in
|
||||
conjunction with the "kspace_style"_kspace_style.html command and its
|
||||
{ewald} or {pppm} of {msm} option. The Coulombic cutoff specified for
|
||||
this style means that pairwise interactions within this distance are
|
||||
computed directly; interactions outside that distance are computed in
|
||||
reciprocal space.
|
||||
|
||||
If one cutoff is specified for the {born/coul/long} style, it is used
|
||||
for both the A,C,D and Coulombic terms. If two cutoffs are specified,
|
||||
the first is used as the cutoff for the A,C,D terms, and the second is
|
||||
the cutoff for the Coulombic term.
|
||||
If one cutoff is specified for the {born/coul/long} and
|
||||
{born/coul/msm} style, it is used for both the A,C,D and Coulombic
|
||||
terms. If two cutoffs are specified, the first is used as the cutoff
|
||||
for the A,C,D terms, and the second is the cutoff for the Coulombic
|
||||
term.
|
||||
|
||||
The {born/coul/wolf} style adds a Coulombic term as described for the
|
||||
Wolf potential in the "coul/wolf"_pair_coul.html pair style.
|
||||
|
||||
If one cutoff is specified for the {born/coulk/long} style, it is used
|
||||
for both the A,C,D and Coulombic terms. If two cutoffs are specified,
|
||||
the first is used as the cutoff for the A,C,D terms, and the second is
|
||||
the cutoff for the Coulombic term.
|
||||
|
||||
Note that these potentials are related to the "Buckingham
|
||||
potential"_pair_born.html.
|
||||
|
||||
|
|
|
|||
|
|
@ -33,11 +33,15 @@
|
|||
</H3>
|
||||
<H3>pair_style buck/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/msm command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/msm/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>buck</I> or <I>buck/coul/cut</I> or <I>buck/coul/long</I>
|
||||
<UL><LI>style = <I>buck</I> or <I>buck/coul/cut</I> or <I>buck/coul/long</I> or <I>buck/coul/msm</I>
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>buck</I> args = cutoff
|
||||
|
|
@ -46,6 +50,9 @@
|
|||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>buck/coul/long</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>buck/coul/msm</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
</PRE>
|
||||
|
|
@ -66,6 +73,11 @@ pair_style buck/coul/long 10.0 8.0
|
|||
pair_coeff * * 100.0 1.5 200.0
|
||||
pair_coeff 1 1 100.0 1.5 200.0 9.0
|
||||
</PRE>
|
||||
<PRE>pair_style buck/coul/msm 10.0
|
||||
pair_style buck/coul/msm 10.0 8.0
|
||||
pair_coeff * * 100.0 1.5 200.0
|
||||
pair_coeff 1 1 100.0 1.5 200.0 9.0
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>buck</I> style computes a Buckingham potential (exp/6 instead of
|
||||
|
|
@ -76,20 +88,20 @@ Lennard-Jones 12/6) given by
|
|||
<P>where rho is an ionic-pair dependent length parameter, and Rc is the
|
||||
cutoff.
|
||||
</P>
|
||||
<P>The <I>buck/coul/cut</I> and <I>buck/coul/long</I> styles add a Coulombic term
|
||||
as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles. For
|
||||
<I>buck/coul/long</I>, an additional damping factor is applied to the
|
||||
Coulombic term so it can be used in conjunction with the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
<P>The styles with <I>coul/cut</I> or <I>coul/long</I> or <I>coul/msm</I> add a
|
||||
Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.
|
||||
For <I>buck/coul/long</I> and <I>buc/coul/msm</I>, an additional damping factor
|
||||
is applied to the Coulombic term so it can be used in conjunction with
|
||||
the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
or <I>msm</I> option. The Coulombic cutoff specified for this style means
|
||||
that pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
</P>
|
||||
<P>If one cutoff is specified for the <I>born/coul/cut</I> and
|
||||
<I>born/coulk/long</I> styles, it is used for both the A,C and Coulombic
|
||||
terms. If two cutoffs are specified, the first is used as the cutoff
|
||||
for the A,C terms, and the second is the cutoff for the Coulombic
|
||||
term.
|
||||
<I>born/coul/long</I> and <I>born/coul/msm</I> styles, it is used for both the
|
||||
A,C and Coulombic terms. If two cutoffs are specified, the first is
|
||||
used as the cutoff for the A,C terms, and the second is the cutoff for
|
||||
the Coulombic term.
|
||||
</P>
|
||||
<P>Note that these potentials are related to the <A HREF = "pair_born.html">Born-Mayer-Huggins
|
||||
potential</A>.
|
||||
|
|
|
|||
|
|
@ -18,12 +18,14 @@ pair_style buck/coul/long command :h3
|
|||
pair_style buck/coul/long/cuda command :h3
|
||||
pair_style buck/coul/long/gpu command :h3
|
||||
pair_style buck/coul/long/omp command :h3
|
||||
pair_style buck/coul/msm command :h3
|
||||
pair_style buck/coul/msm/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {buck} or {buck/coul/cut} or {buck/coul/long}
|
||||
style = {buck} or {buck/coul/cut} or {buck/coul/long} or {buck/coul/msm}
|
||||
args = list of arguments for a particular style :ul
|
||||
{buck} args = cutoff
|
||||
cutoff = global cutoff for Buckingham interactions (distance units)
|
||||
|
|
@ -31,6 +33,9 @@ args = list of arguments for a particular style :ul
|
|||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{buck/coul/long} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{buck/coul/msm} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
|
||||
|
||||
|
|
@ -51,6 +56,11 @@ pair_style buck/coul/long 10.0 8.0
|
|||
pair_coeff * * 100.0 1.5 200.0
|
||||
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
|
||||
|
||||
pair_style buck/coul/msm 10.0
|
||||
pair_style buck/coul/msm 10.0 8.0
|
||||
pair_coeff * * 100.0 1.5 200.0
|
||||
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {buck} style computes a Buckingham potential (exp/6 instead of
|
||||
|
|
@ -61,20 +71,20 @@ Lennard-Jones 12/6) given by
|
|||
where rho is an ionic-pair dependent length parameter, and Rc is the
|
||||
cutoff.
|
||||
|
||||
The {buck/coul/cut} and {buck/coul/long} styles add a Coulombic term
|
||||
as described for the "lj/cut"_pair_lj.html pair styles. For
|
||||
{buck/coul/long}, an additional damping factor is applied to the
|
||||
Coulombic term so it can be used in conjunction with the
|
||||
"kspace_style"_kspace_style.html command and its {ewald} or {pppm}
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
The styles with {coul/cut} or {coul/long} or {coul/msm} add a
|
||||
Coulombic term as described for the "lj/cut"_pair_lj.html pair styles.
|
||||
For {buck/coul/long} and {buc/coul/msm}, an additional damping factor
|
||||
is applied to the Coulombic term so it can be used in conjunction with
|
||||
the "kspace_style"_kspace_style.html command and its {ewald} or {pppm}
|
||||
or {msm} option. The Coulombic cutoff specified for this style means
|
||||
that pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
|
||||
If one cutoff is specified for the {born/coul/cut} and
|
||||
{born/coulk/long} styles, it is used for both the A,C and Coulombic
|
||||
terms. If two cutoffs are specified, the first is used as the cutoff
|
||||
for the A,C terms, and the second is the cutoff for the Coulombic
|
||||
term.
|
||||
{born/coul/long} and {born/coul/msm} styles, it is used for both the
|
||||
A,C and Coulombic terms. If two cutoffs are specified, the first is
|
||||
used as the cutoff for the A,C terms, and the second is the cutoff for
|
||||
the Coulombic term.
|
||||
|
||||
Note that these potentials are related to the "Born-Mayer-Huggins
|
||||
potential"_pair_born.html.
|
||||
|
|
|
|||
|
|
@ -31,11 +31,15 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/msm command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/msm/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>lj/charmm/coul/charmm</I> or <I>lj/charmm/coul/charmm/implicit</I> or <I>lj/charmm/coul/long</I>
|
||||
<UL><LI>style = <I>lj/charmm/coul/charmm</I> or <I>lj/charmm/coul/charmm/implicit</I> or <I>lj/charmm/coul/long</I> or <I>lj/charmm/coul/msm</I>
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>lj/charmm/coul/charmm</I> args = inner outer (inner2) (outer2)
|
||||
|
|
@ -45,6 +49,9 @@
|
|||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
inner2, outer2 = global switching cutoffs for Coulombic (optional)
|
||||
<I>lj/charmm/coul/long</I> args = inner outer (cutoff)
|
||||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
|
||||
<I>lj/charmm/coul/msm</I> args = inner outer (cutoff)
|
||||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
|
||||
</PRE>
|
||||
|
|
@ -65,6 +72,11 @@ pair_style lj/charmm/coul/long 8.0 10.0 9.0
|
|||
pair_coeff * * 100.0 2.0
|
||||
pair_coeff 1 1 100.0 2.0 150.0 3.5
|
||||
</PRE>
|
||||
<PRE>pair_style lj/charmm/coul/msm 8.0 10.0
|
||||
pair_style lj/charmm/coul/msm 8.0 10.0 9.0
|
||||
pair_coeff * * 100.0 2.0
|
||||
pair_coeff 1 1 100.0 2.0 150.0 3.5
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>lj/charmm</I> styles compute LJ and Coulombic interactions with an
|
||||
|
|
@ -91,13 +103,13 @@ which is a simple model for an implicit solvent with additional
|
|||
screening. It is designed for use in a simulation of an unsolvated
|
||||
biomolecule (no explicit water molecules).
|
||||
</P>
|
||||
<P>Styles <I>lj/charmm/coul/long</I> computes the same formulas as style
|
||||
<I>lj/charmm/coul/charmm</I> except that an additional damping factor is
|
||||
applied to the Coulombic term, as in the discussion for pair style
|
||||
<I>lj/cut/coul/long</I>. Only one Coulombic cutoff is specified for
|
||||
<I>lj/charmm/coul/long</I>; if only 2 arguments are used in the pair_style
|
||||
command, then the outer LJ cutoff is used as the single Coulombic
|
||||
cutoff.
|
||||
<P>Styles <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I> compute the same
|
||||
formulas as style <I>lj/charmm/coul/charmm</I> except that an additional
|
||||
damping factor is applied to the Coulombic term, as described for the
|
||||
<A HREF = "pair_lj.html">lj/cut</A> pair styles. Only one Coulombic cutoff is
|
||||
specified for <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I>; if only
|
||||
2 arguments are used in the pair_style command, then the outer LJ
|
||||
cutoff is used as the single Coulombic cutoff.
|
||||
</P>
|
||||
<P>The following coefficients must be defined for each pair of atoms
|
||||
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
|
||||
|
|
|
|||
|
|
@ -17,12 +17,14 @@ pair_style lj/charmm/coul/long/cuda command :h3
|
|||
pair_style lj/charmm/coul/long/gpu command :h3
|
||||
pair_style lj/charmm/coul/long/opt command :h3
|
||||
pair_style lj/charmm/coul/long/omp command :h3
|
||||
pair_style lj/charmm/coul/msm command :h3
|
||||
pair_style lj/charmm/coul/msm/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {lj/charmm/coul/charmm} or {lj/charmm/coul/charmm/implicit} or {lj/charmm/coul/long}
|
||||
style = {lj/charmm/coul/charmm} or {lj/charmm/coul/charmm/implicit} or {lj/charmm/coul/long} or {lj/charmm/coul/msm}
|
||||
args = list of arguments for a particular style :ul
|
||||
{lj/charmm/coul/charmm} args = inner outer (inner2) (outer2)
|
||||
inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
|
||||
|
|
@ -31,6 +33,9 @@ args = list of arguments for a particular style :ul
|
|||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
inner2, outer2 = global switching cutoffs for Coulombic (optional)
|
||||
{lj/charmm/coul/long} args = inner outer (cutoff)
|
||||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
|
||||
{lj/charmm/coul/msm} args = inner outer (cutoff)
|
||||
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
|
||||
cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) :pre
|
||||
|
||||
|
|
@ -51,6 +56,11 @@ pair_style lj/charmm/coul/long 8.0 10.0 9.0
|
|||
pair_coeff * * 100.0 2.0
|
||||
pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre
|
||||
|
||||
pair_style lj/charmm/coul/msm 8.0 10.0
|
||||
pair_style lj/charmm/coul/msm 8.0 10.0 9.0
|
||||
pair_coeff * * 100.0 2.0
|
||||
pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {lj/charmm} styles compute LJ and Coulombic interactions with an
|
||||
|
|
@ -77,13 +87,13 @@ which is a simple model for an implicit solvent with additional
|
|||
screening. It is designed for use in a simulation of an unsolvated
|
||||
biomolecule (no explicit water molecules).
|
||||
|
||||
Styles {lj/charmm/coul/long} computes the same formulas as style
|
||||
{lj/charmm/coul/charmm} except that an additional damping factor is
|
||||
applied to the Coulombic term, as in the discussion for pair style
|
||||
{lj/cut/coul/long}. Only one Coulombic cutoff is specified for
|
||||
{lj/charmm/coul/long}; if only 2 arguments are used in the pair_style
|
||||
command, then the outer LJ cutoff is used as the single Coulombic
|
||||
cutoff.
|
||||
Styles {lj/charmm/coul/long} and {lj/charmm/coul/msm} compute the same
|
||||
formulas as style {lj/charmm/coul/charmm} except that an additional
|
||||
damping factor is applied to the Coulombic term, as described for the
|
||||
"lj/cut"_pair_lj.html pair styles. Only one Coulombic cutoff is
|
||||
specified for {lj/charmm/coul/long} and {lj/charmm/coul/msm}; if only
|
||||
2 arguments are used in the pair_style command, then the outer LJ
|
||||
cutoff is used as the single Coulombic cutoff.
|
||||
|
||||
The following coefficients must be defined for each pair of atoms
|
||||
types via the "pair_coeff"_pair_coeff.html command as in the examples
|
||||
|
|
|
|||
|
|
@ -27,6 +27,10 @@
|
|||
</H3>
|
||||
<H3>pair_style coul/long/gpu command
|
||||
</H3>
|
||||
<H3>pair_style coul/msm command
|
||||
</H3>
|
||||
<H3>pair_style coul/msm/omp command
|
||||
</H3>
|
||||
<H3>pair_style coul/wolf command
|
||||
</H3>
|
||||
<H3>pair_style coul/wolf/omp command
|
||||
|
|
@ -60,6 +64,9 @@ pair_coeff * *
|
|||
<PRE>pair_style coul/long 10.0
|
||||
pair_coeff * *
|
||||
</PRE>
|
||||
<PRE>pair_style coul/msm 10.0
|
||||
pair_coeff * *
|
||||
</PRE>
|
||||
<PRE>pair_style coul/wolf 0.2 9.0
|
||||
pair_coeff * *
|
||||
</PRE>
|
||||
|
|
@ -112,13 +119,13 @@ forces calcluated by the Wolf summation method approach those of the
|
|||
Ewald sum. So it is a means of getting effective long-range
|
||||
interactions with a short-range potential.
|
||||
</P>
|
||||
<P>Style <I>coul/long</I> computes the same Coulombic interactions as style
|
||||
<I>coul/cut</I> except that an additional damping factor is applied so it
|
||||
can be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
|
||||
command and its <I>ewald</I> or <I>pppm</I> option. The Coulombic cutoff
|
||||
specified for this style means that pairwise interactions within this
|
||||
distance are computed directly; interactions outside that distance are
|
||||
computed in reciprocal space.
|
||||
<P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
|
||||
interactions as style <I>coul/cut</I> except that an additional damping
|
||||
factor is applied so it can be used in conjunction with the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
</P>
|
||||
<P>These potentials are designed to be combined with other pair
|
||||
potentials via the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
|
||||
|
|
@ -138,9 +145,10 @@ commands, or by mixing as described below:
|
|||
If it is not used (as in some of the examples above), the default
|
||||
global value specified in the pair_style command is used.
|
||||
</P>
|
||||
<P>For <I>coul/long</I> no cutoff can be specified for an individual I,J type
|
||||
pair via the pair_coeff command. All type pairs use the same global
|
||||
Coulombic cutoff specified in the pair_style command.
|
||||
<P>For <I>coul/long</I> and <I>coul/msm</I> no cutoff can be specified for an
|
||||
individual I,J type pair via the pair_coeff command. All type pairs
|
||||
use the same global Coulombic cutoff specified in the pair_style
|
||||
command.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
|
|
|
|||
|
|
@ -15,6 +15,8 @@ pair_style coul/dsf/gpu command :h3
|
|||
pair_style coul/long command :h3
|
||||
pair_style coul/long/omp command :h3
|
||||
pair_style coul/long/gpu command :h3
|
||||
pair_style coul/msm command :h3
|
||||
pair_style coul/msm/omp command :h3
|
||||
pair_style coul/wolf command :h3
|
||||
pair_style coul/wolf/omp command :h3
|
||||
|
||||
|
|
@ -47,6 +49,9 @@ pair_coeff * * :pre
|
|||
pair_style coul/long 10.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
pair_style coul/msm 10.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
pair_style coul/wolf 0.2 9.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
|
|
@ -99,13 +104,13 @@ forces calcluated by the Wolf summation method approach those of the
|
|||
Ewald sum. So it is a means of getting effective long-range
|
||||
interactions with a short-range potential.
|
||||
|
||||
Style {coul/long} computes the same Coulombic interactions as style
|
||||
{coul/cut} except that an additional damping factor is applied so it
|
||||
can be used in conjunction with the "kspace_style"_kspace_style.html
|
||||
command and its {ewald} or {pppm} option. The Coulombic cutoff
|
||||
specified for this style means that pairwise interactions within this
|
||||
distance are computed directly; interactions outside that distance are
|
||||
computed in reciprocal space.
|
||||
Styles {coul/long} and {coul/msm} compute the same Coulombic
|
||||
interactions as style {coul/cut} except that an additional damping
|
||||
factor is applied so it can be used in conjunction with the
|
||||
"kspace_style"_kspace_style.html command and its {ewald} or {pppm}
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
|
||||
These potentials are designed to be combined with other pair
|
||||
potentials via the "pair_style hybrid/overlay"_pair_hybrid.html
|
||||
|
|
@ -125,9 +130,10 @@ For {coul/cut} and {coul/debye}, the cutoff coefficient is optional.
|
|||
If it is not used (as in some of the examples above), the default
|
||||
global value specified in the pair_style command is used.
|
||||
|
||||
For {coul/long} no cutoff can be specified for an individual I,J type
|
||||
pair via the pair_coeff command. All type pairs use the same global
|
||||
Coulombic cutoff specified in the pair_style command.
|
||||
For {coul/long} and {coul/msm} no cutoff can be specified for an
|
||||
individual I,J type pair via the pair_coeff command. All type pairs
|
||||
use the same global Coulombic cutoff specified in the pair_style
|
||||
command.
|
||||
|
||||
:line
|
||||
|
||||
|
|
|
|||
|
|
@ -51,6 +51,10 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/msm command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/msm/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/tip4p/long command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/tip4p/long/omp command
|
||||
|
|
@ -61,7 +65,7 @@
|
|||
</P>
|
||||
<PRE>pair_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>lj/cut</I> or <I>lj/cut/coul/cut</I> or <I>lj/cut/coul/debye</I> or <I>lj/cut/coul/dsf</I> or <I>lj/cut/coul/long</I> or <I>lj/cut/tip4p/long</I>
|
||||
<UL><LI>style = <I>lj/cut</I> or <I>lj/cut/coul/cut</I> or <I>lj/cut/coul/debye</I> or <I>lj/cut/coul/dsf</I> or <I>lj/cut/coul/long</I> or <I>lj/cut/coul/msm</I> or <I>lj/cut/tip4p/long</I>
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>lj/cut</I> args = cutoff
|
||||
|
|
@ -80,6 +84,9 @@
|
|||
<I>lj/cut/coul/long</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>lj/cut/coul/msm</I> args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>lj/cut/tip4p/long</I> args = otype htype btype atype qdist cutoff (cutoff2)
|
||||
otype,htype = atom types for TIP4P O and H
|
||||
btype,atype = bond and angle types for TIP4P waters
|
||||
|
|
@ -114,6 +121,11 @@ pair_style lj/cut/coul/long 10.0 8.0
|
|||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0
|
||||
</PRE>
|
||||
<PRE>pair_style lj/cut/coul/msm 10.0
|
||||
pair_style lj/cut/coul/msm 10.0 8.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0
|
||||
</PRE>
|
||||
<PRE>pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
|
|
@ -164,13 +176,14 @@ is enforced by shifting the potential through placement of image
|
|||
charges on the cutoff sphere. Convergence can often be improved by
|
||||
setting <I>alpha</I> to a small non-zero value.
|
||||
</P>
|
||||
<P>Style <I>lj/cut/coul/long</I> computes the same Coulombic interactions as
|
||||
style <I>lj/cut/coul/cut</I> except that an additional damping factor is
|
||||
applied to the Coulombic term so it can be used in conjunction with
|
||||
the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
<P>Styles <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> compute the same
|
||||
Coulombic interactions as style <I>lj/cut/coul/cut</I> except that an
|
||||
additional damping factor is applied to the Coulombic term so it can
|
||||
be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
|
||||
command and its <I>ewald</I> or <I>pppm</I> option. The Coulombic cutoff
|
||||
specified for this style means that pairwise interactions within this
|
||||
distance are computed directly; interactions outside that distance are
|
||||
computed in reciprocal space.
|
||||
</P>
|
||||
<P>Style <I>lj/cut/tip4p/long</I> implements the TIP4P water model of
|
||||
<A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a
|
||||
|
|
@ -218,10 +231,10 @@ are specified, they are used as the LJ and Coulombic cutoffs for this
|
|||
type pair. You cannot specify 2 cutoffs for style <I>lj/cut</I>, since it
|
||||
has no Coulombic terms.
|
||||
</P>
|
||||
<P>For <I>lj/cut/coul/long</I> and <I>lj/cut/tip4p/long</I> only the LJ cutoff
|
||||
can be specified since a Coulombic cutoff cannot be specified for an
|
||||
individual I,J type pair. All type pairs use the same global
|
||||
Coulombic cutoff specified in the pair_style command.
|
||||
<P>For <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> and <I>lj/cut/tip4p/long</I>
|
||||
only the LJ cutoff can be specified since a Coulombic cutoff cannot be
|
||||
specified for an individual I,J type pair. All type pairs use the
|
||||
same global Coulombic cutoff specified in the pair_style command.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
|
|
|
|||
|
|
@ -27,6 +27,8 @@ pair_style lj/cut/coul/long/cuda command :h3
|
|||
pair_style lj/cut/coul/long/gpu command :h3
|
||||
pair_style lj/cut/coul/long/opt command :h3
|
||||
pair_style lj/cut/coul/long/omp command :h3
|
||||
pair_style lj/cut/coul/msm command :h3
|
||||
pair_style lj/cut/coul/msm/omp command :h3
|
||||
pair_style lj/cut/tip4p/long command :h3
|
||||
pair_style lj/cut/tip4p/long/omp command :h3
|
||||
pair_style lj/cut/tip4p/long/opt command :h3
|
||||
|
|
@ -35,7 +37,7 @@ pair_style lj/cut/tip4p/long/opt command :h3
|
|||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {lj/cut} or {lj/cut/coul/cut} or {lj/cut/coul/debye} or {lj/cut/coul/dsf} or {lj/cut/coul/long} or {lj/cut/tip4p/long}
|
||||
style = {lj/cut} or {lj/cut/coul/cut} or {lj/cut/coul/debye} or {lj/cut/coul/dsf} or {lj/cut/coul/long} or {lj/cut/coul/msm} or {lj/cut/tip4p/long}
|
||||
args = list of arguments for a particular style :ul
|
||||
{lj/cut} args = cutoff
|
||||
cutoff = global cutoff for Lennard Jones interactions (distance units)
|
||||
|
|
@ -53,6 +55,9 @@ args = list of arguments for a particular style :ul
|
|||
{lj/cut/coul/long} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{lj/cut/coul/msm} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{lj/cut/tip4p/long} args = otype htype btype atype qdist cutoff (cutoff2)
|
||||
otype,htype = atom types for TIP4P O and H
|
||||
btype,atype = bond and angle types for TIP4P waters
|
||||
|
|
@ -87,6 +92,11 @@ pair_style lj/cut/coul/long 10.0 8.0
|
|||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0 :pre
|
||||
|
||||
pair_style lj/cut/coul/msm 10.0
|
||||
pair_style lj/cut/coul/msm 10.0 8.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0 :pre
|
||||
|
||||
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
|
|
@ -137,13 +147,14 @@ is enforced by shifting the potential through placement of image
|
|||
charges on the cutoff sphere. Convergence can often be improved by
|
||||
setting {alpha} to a small non-zero value.
|
||||
|
||||
Style {lj/cut/coul/long} computes the same Coulombic interactions as
|
||||
style {lj/cut/coul/cut} except that an additional damping factor is
|
||||
applied to the Coulombic term so it can be used in conjunction with
|
||||
the "kspace_style"_kspace_style.html command and its {ewald} or {pppm}
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
Styles {lj/cut/coul/long} and {lj/cut/coul/msm} compute the same
|
||||
Coulombic interactions as style {lj/cut/coul/cut} except that an
|
||||
additional damping factor is applied to the Coulombic term so it can
|
||||
be used in conjunction with the "kspace_style"_kspace_style.html
|
||||
command and its {ewald} or {pppm} option. The Coulombic cutoff
|
||||
specified for this style means that pairwise interactions within this
|
||||
distance are computed directly; interactions outside that distance are
|
||||
computed in reciprocal space.
|
||||
|
||||
Style {lj/cut/tip4p/long} implements the TIP4P water model of
|
||||
"(Jorgensen)"_#Jorgensen, which introduces a massless site located a
|
||||
|
|
@ -191,10 +202,10 @@ are specified, they are used as the LJ and Coulombic cutoffs for this
|
|||
type pair. You cannot specify 2 cutoffs for style {lj/cut}, since it
|
||||
has no Coulombic terms.
|
||||
|
||||
For {lj/cut/coul/long} and {lj/cut/tip4p/long} only the LJ cutoff
|
||||
can be specified since a Coulombic cutoff cannot be specified for an
|
||||
individual I,J type pair. All type pairs use the same global
|
||||
Coulombic cutoff specified in the pair_style command.
|
||||
For {lj/cut/coul/long} and {lj/cut/coul/msm} and {lj/cut/tip4p/long}
|
||||
only the LJ cutoff can be specified since a Coulombic cutoff cannot be
|
||||
specified for an individual I,J type pair. All type pairs use the
|
||||
same global Coulombic cutoff specified in the pair_style command.
|
||||
|
||||
:line
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue