Avoid adding hydrogens at same location

9b45e32e · peastman · 06c82bc0 · 9b45e32e
Commit 9b45e32e authored Jan 09, 2017 by peastman
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wrappers/python/simtk/openmm/app/modeller.py wrappers/python/simtk/openmm/app/modeller.py +1 -1

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--- a/wrappers/python/simtk/openmm/app/modeller.py
+++ b/wrappers/python/simtk/openmm/app/modeller.py
@@ -870,7 +870,7 @@ class Modeller(object):
            # and causes hydrogens to spread out evenly.

            system = System()
-            nonbonded = CustomNonbondedForce('100/((r/0.1)^4+1)')
+            nonbonded = CustomNonbondedForce('100/(r/0.1)^4')
            nonbonded.setNonbondedMethod(CustomNonbondedForce.CutoffNonPeriodic);
            nonbonded.setCutoffDistance(1*nanometer)
            bonds = HarmonicBondForce()