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Commit 967347c4 authored by Peter Eastman's avatar Peter Eastman
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When adding solvent, leave less of a gap around the edge

parent c9d720bb
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wrappers/python/simtk/openmm/app/modeller.py
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...@@ -317,7 +317,7 @@ class Modeller(object): ...@@ -317,7 +317,7 @@ class Modeller(object):
if nonbonded is None: if nonbonded is None:
raise ValueError('The ForceField does not specify a NonbondedForce') raise ValueError('The ForceField does not specify a NonbondedForce')
cutoff = [nonbonded.getParticleParameters(i)[1].value_in_unit(nanometer)*vdwRadiusPerSigma+waterRadius for i in range(system.getNumParticles())] cutoff = [nonbonded.getParticleParameters(i)[1].value_in_unit(nanometer)*vdwRadiusPerSigma+waterRadius for i in range(system.getNumParticles())]
waterCutoff = 2*waterRadius waterCutoff = waterRadius
if len(cutoff) == 0: if len(cutoff) == 0:
maxCutoff = waterCutoff maxCutoff = waterCutoff
else: else:
......
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