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Unverified Commit f5f2773b authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Fixed error adding exclusions from Gromacs top file (#3198)

parent 473069f0
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wrappers/python/openmm/app/gromacstopfile.py
View file @ f5f2773b
...@@ -997,8 +997,7 @@ class GromacsTopFile(object): ...@@ -997,8 +997,7 @@ class GromacsTopFile(object):
for fields in moleculeType.exclusions: for fields in moleculeType.exclusions:
atoms = [int(x)-1 for x in fields] atoms = [int(x)-1 for x in fields]
for atom in atoms[1:]: for atom in atoms[1:]:
if atom > atoms[0]: exclusions.append((baseAtomIndex+atoms[0], baseAtomIndex+atom))
exclusions.append((baseAtomIndex+atoms[0], baseAtomIndex+atom))
# Record virtual sites # Record virtual sites
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