From 95a979c657e3697884e15412e8c2cfcafe88442e Mon Sep 17 00:00:00 2001 From: schererc Date: Wed, 1 Jun 2022 16:34:10 +0200 Subject: [PATCH] examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table including all input and documentation files --- .../{pair_sw_3b_table => pair_sw_angle_table}/README | 12 ++++++------ .../{pair_sw_3b_table => pair_sw_angle_table}/run.sh | 0 .../spce.data | 0 .../spce.in | 6 +++--- .../spce.sw | 0 .../table_CG_CG.txt | 0 .../table_CG_CG_CG.txt | 0 7 files changed, 9 insertions(+), 9 deletions(-) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/README (80%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/run.sh (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.data (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.in (82%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.sw (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG.txt (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG_CG.txt (100%) diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_angle_table/README similarity index 80% rename from examples/PACKAGES/pair_sw_3b_table/README rename to examples/PACKAGES/pair_sw_angle_table/README index 2d00030fea..54e665ff6c 100644 --- a/examples/PACKAGES/pair_sw_3b_table/README +++ b/examples/PACKAGES/pair_sw_angle_table/README @@ -1,10 +1,10 @@ -Example for pair style sw/3b/table +Example for pair style sw/angle/table This example contains all required input files for the simulation of CG SPC/E water with -the user pair style sw/3b/table, as well as a run.sh script. +the user pair style sw/angle/table, as well as a run.sh script. -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp. +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp. Running the simulation, you will reproduce results of the following publication: @@ -22,11 +22,11 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger- The lammps input file contains the lines specifying the pair style and coefficients: -- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table +- pair_style hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table - pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table -- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table +- pair_coeff * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces. +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential: diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_angle_table/run.sh similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/run.sh rename to examples/PACKAGES/pair_sw_angle_table/run.sh diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_angle_table/spce.data similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/spce.data rename to examples/PACKAGES/pair_sw_angle_table/spce.data diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_angle_table/spce.in similarity index 82% rename from examples/PACKAGES/pair_sw_3b_table/spce.in rename to examples/PACKAGES/pair_sw_angle_table/spce.in index 85303bf0d1..8b1ef719a6 100644 --- a/examples/PACKAGES/pair_sw_3b_table/spce.in +++ b/examples/PACKAGES/pair_sw_angle_table/spce.in @@ -9,12 +9,12 @@ read_data spce.data #hybrid pair style consisting of #pair_style table to read in CG pair potential -#pair_style sw/table for tabulated sw interactions -pair_style hybrid/overlay table linear 1200 sw/3b/table +#pair_style sw/angle/table for sw interactions with tabulated angular potential +pair_style hybrid/overlay table linear 1200 sw/angle/table #pair coefficients pair_coeff 1 1 table table_CG_CG.txt VOTCA -pair_coeff * * sw/3b/table spce.sw type +pair_coeff * * sw/angle/table spce.sw type #nvt run with nose-hoover thermostat #time coupling of 100 ts for thermostat diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_angle_table/spce.sw similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/spce.sw rename to examples/PACKAGES/pair_sw_angle_table/spce.sw diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt