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initial version of AMOEBA/HIPPO force field files

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This commit is contained in:
Steve Plimpton
2021-08-25 13:53:31 -06:00
parent 25d9d5dfff
commit b2b807f9b9
52 changed files with 59025 additions and 422 deletions
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2
src/input.cpp
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@ -1815,6 +1815,7 @@ void Input::special_bonds()
double lj3 = force->special_lj[3];
double coul2 = force->special_coul[2];
double coul3 = force->special_coul[3];
int onefive = force->special_onefive;
int angle = force->special_angle;
int dihedral = force->special_dihedral;
@ -1825,6 +1826,7 @@ void Input::special_bonds()
if (domain->box_exist && atom->molecular == Atom::MOLECULAR) {
if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
onefive != force->special_onefive ||
angle != force->special_angle ||
dihedral != force->special_dihedral) {
Special special(lmp);