bug fix for enumerating Urey-Bradley bonds

2022-03-07 11:02:44 -07:00
parent 5c10b621b3
commit 7087dfc019
3 changed files with 2841 additions and 2840 deletions
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@ -782,10 +782,10 @@ for atom1,atom2,atom3 in ublist:
  
  if (c1,c2,c3) in ubdict:
    m,params = ubdict[(c1,c2,c3)]
-    blist.append((c1,c3))
+    blist.append((atom1,atom3))
  elif (c3,c2,c1) in ubdict:
    m,params = ubdict[(c3,c2,c1)]
-    blist.append((c3,c1))
+    blist.append((atom3,atom1))
    
  if not flags[m]:
    v1,v2,v3,v4 = params[3:]