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Commit fb95c56c authored by peastman's avatar peastman
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Merge pull request #623 from peastman/master 

Set cutoff correctly for CHARMM polarizable force field
parents b1625264 b6fcfbd5
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wrappers/python/simtk/openmm/app/data/charmm_polar_2013.xml
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...@@ -11370,6 +11370,7 @@ sigma14 = [ ...@@ -11370,6 +11370,7 @@ sigma14 = [
   
customNonbondedForce = mm.CustomNonbondedForce('4*eps*((sig/r)^12-(sig/r)^6); eps=epsilon(type1, type2); sig=sigma(type1, type2)') customNonbondedForce = mm.CustomNonbondedForce('4*eps*((sig/r)^12-(sig/r)^6); eps=epsilon(type1, type2); sig=sigma(type1, type2)')
customNonbondedForce.setNonbondedMethod(min(nonbondedForce.getNonbondedMethod(), 2)) customNonbondedForce.setNonbondedMethod(min(nonbondedForce.getNonbondedMethod(), 2))
customNonbondedForce.setCutoffDistance(nonbondedForce.getCutoffDistance())
customNonbondedForce.addTabulatedFunction('epsilon', mm.Discrete2DFunction(numAtomClasses, numAtomClasses, epsilon)) customNonbondedForce.addTabulatedFunction('epsilon', mm.Discrete2DFunction(numAtomClasses, numAtomClasses, epsilon))
customNonbondedForce.addTabulatedFunction('sigma', mm.Discrete2DFunction(numAtomClasses, numAtomClasses, sigma)) customNonbondedForce.addTabulatedFunction('sigma', mm.Discrete2DFunction(numAtomClasses, numAtomClasses, sigma))
customNonbondedForce.addPerParticleParameter('type') customNonbondedForce.addPerParticleParameter('type')
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