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Unverified Commit 89d08a94 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #1993 from peastman/7.2_branch 

Fixed errors in LJ interactions with CHARMM36
parents f481bd0a 1fc80007
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wrappers/python/simtk/openmm/app/forcefield.py
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...@@ -2475,8 +2475,14 @@ class LennardJonesGenerator(object): ...@@ -2475,8 +2475,14 @@ class LennardJonesGenerator(object):
else: else:
values1 = self.ljTypes.getAtomParameters(a1, data) values1 = self.ljTypes.getAtomParameters(a1, data)
values2 = self.ljTypes.getAtomParameters(a2, data) values2 = self.ljTypes.getAtomParameters(a2, data)
sigma = 0.5*(values1[0]+values2[0]) extra1 = self.ljTypes.getExtraParameters(a1, data)
epsilon = sqrt(values1[1]*values2[1]) extra2 = self.ljTypes.getExtraParameters(a2, data)
sigma1 = float(extra1['sigma14']) if 'sigma14' in extra1 else values1[0]
sigma2 = float(extra2['sigma14']) if 'sigma14' in extra2 else values2[0]
epsilon1 = float(extra1['epsilon14']) if 'epsilon14' in extra1 else values1[1]
epsilon2 = float(extra2['epsilon14']) if 'epsilon14' in extra2 else values2[1]
sigma = 0.5*(sigma1+sigma2)
epsilon = sqrt(epsilon1*epsilon2)
bonded.addBond(p1, p2, (sigma, epsilon)) bonded.addBond(p1, p2, (sigma, epsilon))
parsers["LennardJonesForce"] = LennardJonesGenerator.parseElement parsers["LennardJonesForce"] = LennardJonesGenerator.parseElement
......
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