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Unverified Commit 3fe1d32b authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #2363 from peastman/radius 

Fixed Bondi radius for Cl
parents fb8c80ad 04436ceb
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wrappers/python/simtk/openmm/app/internal/customgbforces.py
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...@@ -250,7 +250,7 @@ def _bondi_radii(topology): ...@@ -250,7 +250,7 @@ def _bondi_radii(topology):
E.silicon: 2.1, E.silicon: 2.1,
E.phosphorus: 1.85, E.phosphorus: 1.85,
E.sulfur: 1.8, E.sulfur: 1.8,
E.chlorine: 1.5, E.chlorine: 1.7,
} }
if _have_numpy: if _have_numpy:
...@@ -272,7 +272,7 @@ def _mbondi_radii(topology, all_bonds = None): ...@@ -272,7 +272,7 @@ def _mbondi_radii(topology, all_bonds = None):
E.silicon: 2.1, E.silicon: 2.1,
E.phosphorus: 1.85, E.phosphorus: 1.85,
E.sulfur: 1.8, E.sulfur: 1.8,
E.chlorine: 1.5, E.chlorine: 1.7,
} }
if _have_numpy: if _have_numpy:
radii = numpy.empty(topology.getNumAtoms(), numpy.double) radii = numpy.empty(topology.getNumAtoms(), numpy.double)
...@@ -310,7 +310,7 @@ def _mbondi2_radii(topology, all_bonds = None): ...@@ -310,7 +310,7 @@ def _mbondi2_radii(topology, all_bonds = None):
E.silicon: 2.1, E.silicon: 2.1,
E.phosphorus: 1.85, E.phosphorus: 1.85,
E.sulfur: 1.8, E.sulfur: 1.8,
E.chlorine: 1.5, E.chlorine: 1.7,
} }
if _have_numpy: if _have_numpy:
radii = numpy.empty(topology.getNumAtoms(), numpy.double) radii = numpy.empty(topology.getNumAtoms(), numpy.double)
......
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