Merge pull request #1767 from peastman/drudeexclusion

Fixed error with exclusions for Drude particles

Merge pull request #1767 from peastman/drudeexclusion
Fixed error with exclusions for Drude particles
55ee0b9f · peastman · GitHub · 9f6bd494 · b0c82b88 · 55ee0b9f
Commit 55ee0b9f authored Mar 24, 2017 by peastman Committed by GitHub Mar 24, 2017
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wrappers/python/simtk/openmm/app/forcefield.py wrappers/python/simtk/openmm/app/forcefield.py +3 -0

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--- a/wrappers/python/simtk/openmm/app/forcefield.py
+++ b/wrappers/python/simtk/openmm/app/forcefield.py
@@ -1271,6 +1271,9 @@ def _findBondsForExclusions(data, sys):
                bondIndices.append((child1, child2))
        for child2 in data.excludeAtomWith[atom2]:
            bondIndices.append((atom1, child2))
+    for atom in data.atoms:
+        for child in data.excludeAtomWith[atom.index]:
+            bondIndices.append((child, atom.index))
    return bondIndices

 def _countResidueAtoms(elements):