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CHARMM dihedral styles require a matching pair style. add code for that.

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This commit is contained in:
Axel Kohlmeyer
2021-02-24 19:34:15 -05:00
parent 4245614c0d
commit bd7c37d539
1 changed files with 9 additions and 0 deletions
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9
unittest/force-styles/test_dihedral_style.cpp
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@ -199,6 +199,15 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable dihedral_style index '" + cfg.dihedral_style + "'");
command("variable data_file index " + cfg.basename + ".data");
// special treatment for dihedral styles charmm and charmmfsw
if (cfg.dihedral_style == "charmm") {
command("variable pair_style delete");
command("variable pair_style index 'lj/charmm/coul/charmm 7.0 8.0'");
} else if (cfg.dihedral_style == "charmmfsw") {
command("variable pair_style delete");
command("variable pair_style index 'lj/charmmfsw/coul/charmmfsh 7.0 8.0'");
}
std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
parse_input_script(input_file);