diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 24f687e56ed6a58eeeb1601ad3d2efa28f207de7..e816c8831b7c1a2ca9a1f99039b1f6ced7d08997 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -920,6 +920,7 @@ KOKKOS, o = USER-OMP, t = OPT. "born/coul/long/cs"_pair_born.html, "born/coul/msm (o)"_pair_born.html, "born/coul/wolf (go)"_pair_born.html, +"born/coul/wolf/cs"_pair_born.html, "brownian (o)"_pair_brownian.html, "brownian/poly (o)"_pair_brownian.html, "buck (giko)"_pair_buck.html, @@ -939,6 +940,7 @@ KOKKOS, o = USER-OMP, t = OPT. "coul/msm"_pair_coul.html, "coul/streitz"_pair_coul.html, "coul/wolf (ko)"_pair_coul.html, +"coul/wolf/cs"_pair_coul.html, "dpd (gio)"_pair_dpd.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, diff --git a/doc/src/fix_deform.txt b/doc/src/fix_deform.txt index 12d84e8fcb38064da3b9ab43e3d11ee7ebe83d0f..c870c73bdccf918288589c5141ba4dbafcc60434 100644 --- a/doc/src/fix_deform.txt +++ b/doc/src/fix_deform.txt @@ -92,7 +92,7 @@ This fix can be used to perform non-equilibrium MD (NEMD) simulations of a continuously strained system. See the "fix nvt/sllod"_fix_nvt_sllod.html and "compute temp/deform"_compute_temp_deform.html commands for more details. Note -that simulation of a continuously extended (extensional flow) system +that simulation of a continuously extended system (extensional flow) can be modeled using the "USER-UEF package"_Section_packages.html#USER-UEF and its "fix commands"_fix_nh_uef.html. diff --git a/doc/src/pair_born.txt b/doc/src/pair_born.txt index a3cc744a2203cd92ae8314dca242a0e76f70d8cb..a016f77fa3ba6c96ef18fbb7d1094e79a0475aab 100644 --- a/doc/src/pair_born.txt +++ b/doc/src/pair_born.txt @@ -17,6 +17,7 @@ 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/cs command :h3 pair_style born/coul/wolf/gpu command :h3 pair_style born/coul/wolf/omp command :h3 pair_style born/coul/dsf command :h3 @@ -36,7 +37,7 @@ args = list of arguments for a particular style :ul {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) + {born/coul/wolf} or {born/coul/wolf/cs} args = alpha cutoff (cutoff2) alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -65,6 +66,7 @@ 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_style born/coul/wolf/cs 0.25 10.0 9.0 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 @@ -106,8 +108,9 @@ damped shifted force model as in the "coul/dsf"_pair_coul.html style. Style {born/coul/long/cs} is identical to {born/coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = -0.0. The same correction is introduced for {born/coul/dsf/cs} style -which is identical to {born/coul/dsf}. +0.0. The same correction is introduced for the {born/coul/dsf/cs} +style which is identical to {born/coul/dsf}. And likewise for +{born/coul/wolf/cs} style which is identical to {born/coul/wolf}. Note that these potentials are related to the "Buckingham potential"_pair_buck.html. diff --git a/doc/src/pair_coul.txt b/doc/src/pair_coul.txt index 29e5beed3c755f9e85b2b5d49f3fcbcdd4095470..4cca5ee0d78a529162e782121855150daa162e06 100644 --- a/doc/src/pair_coul.txt +++ b/doc/src/pair_coul.txt @@ -29,6 +29,7 @@ pair_style coul/streitz command :h3 pair_style coul/wolf command :h3 pair_style coul/wolf/kk command :h3 pair_style coul/wolf/omp command :h3 +pair_style coul/wolf/cs command :h3 pair_style tip4p/cut command :h3 pair_style tip4p/long command :h3 pair_style tip4p/cut/omp command :h3 @@ -43,6 +44,7 @@ pair_style coul/long cutoff pair_style coul/long/cs cutoff pair_style coul/long/gpu cutoff pair_style coul/wolf alpha cutoff +pair_style coul/wolf/cs alpha cutoff pair_style coul/streitz cutoff keyword alpha pair_style tip4p/cut otype htype btype atype qdist cutoff pair_style tip4p/long otype htype btype atype qdist cutoff :pre @@ -72,6 +74,7 @@ pair_style coul/msm 10.0 pair_coeff * * :pre pair_style coul/wolf 0.2 9.0 +pair_style coul/wolf/cs 0.2 9.0 pair_coeff * * :pre pair_style coul/streitz 12.0 ewald @@ -202,7 +205,9 @@ interactions outside that distance are computed in reciprocal space. Style {coul/long/cs} is identical to {coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow -charges on core and shell particles to be separated by r = 0.0. +charges on core and shell particles to be separated by r = 0.0. The +same correction is introduced for the {coul/wolf/cs} style which is +identical to {coul/wolf}. Styles {tip4p/cut} and {tip4p/long} implement the coulomb part of the TIP4P water model of "(Jorgensen)"_#Jorgensen3, which introduces