reorder pitorsion atoms

2022-04-20 09:41:06 -06:00
parent cfff30130f
commit ee74d9761c
2 changed files with 108 additions and 107 deletions
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@ -755,7 +755,8 @@ for atom1 in id:
        atom5 = bonds[atom2-1][0]
        atom6 = bonds[atom2-1][1]

-      pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+      #pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+      pitorsionlist.append((atom3,atom4,atom1,atom2,atom6,atom5))

 # create bitorslist = list of 5-body interactions
 # generate topology via double loop over neighbors of central atom3