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Commit a55e1e43 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #1713 from peastman/hydrogens 

Avoid adding hydrogens at same location
parents 06c82bc0 9b45e32e
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wrappers/python/simtk/openmm/app/modeller.py
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...@@ -870,7 +870,7 @@ class Modeller(object): ...@@ -870,7 +870,7 @@ class Modeller(object):
# and causes hydrogens to spread out evenly. # and causes hydrogens to spread out evenly.
system = System() system = System()
nonbonded = CustomNonbondedForce('100/((r/0.1)^4+1)') nonbonded = CustomNonbondedForce('100/(r/0.1)^4')
nonbonded.setNonbondedMethod(CustomNonbondedForce.CutoffNonPeriodic); nonbonded.setNonbondedMethod(CustomNonbondedForce.CutoffNonPeriodic);
nonbonded.setCutoffDistance(1*nanometer) nonbonded.setCutoffDistance(1*nanometer)
bonds = HarmonicBondForce() bonds = HarmonicBondForce()
......
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