turn off terms for both amoeba and hippo

This commit is contained in:
Steve Plimpton
2022-04-08 16:51:08 -06:00
parent 2111797ed8
commit d0af0fa456
10 changed files with 45 additions and 30 deletions

View File

@ -860,12 +860,13 @@ for i,one in enumerate(alist):
# IMPORTANT subtlety
# flip order of 3 atoms in alist if the angle
# matches Angle Bending section of PRM file in reverse order
# no need to flip if c1 = c3
# necessary b/c BondAngle coeffs will be generated with r1,r2 params
# from Bond Stretching section of PRM file
# since in general r1 != r2, the LAMMPS AngleAmoeba class requires
# the 3 atoms in the angle be in the order that matches r1 and r2
if (c3,c2,c1) in adict:
if c1 != c3 and (c3,c2,c1) in adict:
m,params = adict[(c3,c2,c1)]
alist[i] = (atom3,atom2,atom1)