remove duplicate bonds from CustomBondForce

6bb42da5 · ChayaSt · b44a8829 · 6bb42da5
Commit 6bb42da5 authored Mar 23, 2016 by ChayaSt
Show whitespace changes
Inline Side-by-side

Showing with 3 additions and 1 deletion

wrappers/python/simtk/openmm/app/forcefield.py wrappers/python/simtk/openmm/app/forcefield.py +3 -1

No files found.
--- a/wrappers/python/simtk/openmm/app/forcefield.py
+++ b/wrappers/python/simtk/openmm/app/forcefield.py
@@ -1796,6 +1796,8 @@ class LennardJonesGenerator(object):

        # Add bonds for 1-4 scaled L-J from dihedrals
        for torsion in data.propers:
+            pair = (torsion[0], torsion[3])
+            if pair not in lj14Pairs:
                lj14Pairs.append((torsion[0], torsion[3]))
        for lj14Pair in lj14Pairs:
            i = lj_indx_list[lj14Pair[0]]