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Commit 33badc47 authored by Peter Eastman's avatar Peter Eastman
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Allow specifying solute and solvent dielectrics for GBSAOBCForce

parent b3f88f6f
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wrappers/python/simtk/openmm/app/forcefield.py
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...@@ -1016,6 +1016,10 @@ class GBSAOBCGenerator: ...@@ -1016,6 +1016,10 @@ class GBSAOBCGenerator:
raise ValueError('No GBSAOBC parameters defined for atom type '+t) raise ValueError('No GBSAOBC parameters defined for atom type '+t)
force.setNonbondedMethod(methodMap[nonbondedMethod]) force.setNonbondedMethod(methodMap[nonbondedMethod])
force.setCutoffDistance(nonbondedCutoff) force.setCutoffDistance(nonbondedCutoff)
if 'soluteDielectric' in args:
force.setSoluteDielectric(float(args['soluteDielectric']))
if 'solventDielectric' in args:
force.setSolventDielectric(float(args['solventDielectric']))
sys.addForce(force) sys.addForce(force)
parsers["GBSAOBCForce"] = GBSAOBCGenerator.parseElement parsers["GBSAOBCForce"] = GBSAOBCGenerator.parseElement
......
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