Loading doc/src/compute_voronoi_atom.txt +4 −0 Original line number Diff line number Diff line Loading @@ -217,6 +217,10 @@ This compute is part of the VORONOI 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. It also requiers you have a copy of the Voro++ library built and installed on your system. See instructions on obtaining and installing the Voro++ software in the src/VORONOI/README file. [Related commands:] "dump custom"_dump.html, "dump local"_dump.html Loading doc/src/neigh_modify.txt +12 −8 Original line number Diff line number Diff line Loading @@ -34,8 +34,10 @@ keyword = {delay} or {every} or {check} or {once} or {cluster} or {include} or { M,N = exclude if one atom in pair is type M, other is type N group group1-ID group2-ID group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd molecule group-ID groupname = exclude if both atoms are in the same molecule and in the same group molecule/intra group-ID group-ID = exclude if both atoms are in the same molecule and in group molecule/inter group-ID group-ID = exclude if both atoms are in different molecules and in group none delete all exclude settings {page} value = N Loading @@ -52,7 +54,7 @@ neigh_modify every 2 delay 10 check yes page 100000 neigh_modify exclude type 2 3 neigh_modify exclude group frozen frozen check no neigh_modify exclude group residue1 chain3 neigh_modify exclude molecule rigid :pre neigh_modify exclude molecule/intra rigid :pre [Description:] Loading Loading @@ -130,9 +132,11 @@ The {exclude type} option turns off the pairwise interaction if one atom is of type M and the other of type N. M can equal N. The {exclude group} option turns off the interaction if one atom is in the first group and the other is the second. Group1-ID can equal group2-ID. The {exclude molecule} option turns off the interaction if both atoms are in the specified group and in the same molecule, as determined by their molecule ID. group2-ID. The {exclude molecule/intra} option turns off the interaction if both atoms are in the specified group and in the same molecule, as determined by their molecule ID. The {exclude molecule/inter} turns off the interaction between pairs of atoms that have different molecule IDs and are both in the specified group. Each of the exclude options can be specified multiple times. The {exclude type} option is the most efficient option to use; it requires Loading Loading @@ -195,8 +199,8 @@ binsize of 1/2 the cutoff. If the "delay" setting is non-zero, then it must be a multiple of the "every" setting. The exclude molecule option can only be used with atom styles that define molecule IDs. The molecule/intra and molecule/inter exclude options can only be used with atom styles that define molecule IDs. The value of the {page} setting must be at least 10x larger than the {one} setting. This insures neighbor pages are not mostly empty Loading examples/USER/misc/gauss-diel/in.gauss-diel +1 −1 Original line number Diff line number Diff line Loading @@ -81,7 +81,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading examples/USER/misc/gauss-diel/in.gauss-diel-cg +1 −1 Original line number Diff line number Diff line Loading @@ -81,7 +81,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading examples/USER/misc/gauss-diel/in.gauss-diel-split +1 −1 Original line number Diff line number Diff line Loading @@ -84,7 +84,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading Loading
doc/src/compute_voronoi_atom.txt +4 −0 Original line number Diff line number Diff line Loading @@ -217,6 +217,10 @@ This compute is part of the VORONOI 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. It also requiers you have a copy of the Voro++ library built and installed on your system. See instructions on obtaining and installing the Voro++ software in the src/VORONOI/README file. [Related commands:] "dump custom"_dump.html, "dump local"_dump.html Loading
doc/src/neigh_modify.txt +12 −8 Original line number Diff line number Diff line Loading @@ -34,8 +34,10 @@ keyword = {delay} or {every} or {check} or {once} or {cluster} or {include} or { M,N = exclude if one atom in pair is type M, other is type N group group1-ID group2-ID group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd molecule group-ID groupname = exclude if both atoms are in the same molecule and in the same group molecule/intra group-ID group-ID = exclude if both atoms are in the same molecule and in group molecule/inter group-ID group-ID = exclude if both atoms are in different molecules and in group none delete all exclude settings {page} value = N Loading @@ -52,7 +54,7 @@ neigh_modify every 2 delay 10 check yes page 100000 neigh_modify exclude type 2 3 neigh_modify exclude group frozen frozen check no neigh_modify exclude group residue1 chain3 neigh_modify exclude molecule rigid :pre neigh_modify exclude molecule/intra rigid :pre [Description:] Loading Loading @@ -130,9 +132,11 @@ The {exclude type} option turns off the pairwise interaction if one atom is of type M and the other of type N. M can equal N. The {exclude group} option turns off the interaction if one atom is in the first group and the other is the second. Group1-ID can equal group2-ID. The {exclude molecule} option turns off the interaction if both atoms are in the specified group and in the same molecule, as determined by their molecule ID. group2-ID. The {exclude molecule/intra} option turns off the interaction if both atoms are in the specified group and in the same molecule, as determined by their molecule ID. The {exclude molecule/inter} turns off the interaction between pairs of atoms that have different molecule IDs and are both in the specified group. Each of the exclude options can be specified multiple times. The {exclude type} option is the most efficient option to use; it requires Loading Loading @@ -195,8 +199,8 @@ binsize of 1/2 the cutoff. If the "delay" setting is non-zero, then it must be a multiple of the "every" setting. The exclude molecule option can only be used with atom styles that define molecule IDs. The molecule/intra and molecule/inter exclude options can only be used with atom styles that define molecule IDs. The value of the {page} setting must be at least 10x larger than the {one} setting. This insures neighbor pages are not mostly empty Loading
examples/USER/misc/gauss-diel/in.gauss-diel +1 −1 Original line number Diff line number Diff line Loading @@ -81,7 +81,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading
examples/USER/misc/gauss-diel/in.gauss-diel-cg +1 −1 Original line number Diff line number Diff line Loading @@ -81,7 +81,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading
examples/USER/misc/gauss-diel/in.gauss-diel-split +1 −1 Original line number Diff line number Diff line Loading @@ -84,7 +84,7 @@ group sds subtract all cions velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify exclude molecule/intra sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 Loading
