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Unverified Commit 318ba800 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #2429 from peastman/lonepair 

Fixed range error when adding lone pairs from PSF file
parents ecae836c 4f437591
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wrappers/python/simtk/openmm/app/charmmpsffile.py
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...@@ -934,7 +934,7 @@ class CharmmPsfFile(object): ...@@ -934,7 +934,7 @@ class CharmmPsfFile(object):
atom1=lpsite[1] atom1=lpsite[1]
atom2=lpsite[2] atom2=lpsite[2]
atom3=lpsite[3] atom3=lpsite[3]
if atom3 > 0: if atom3 >= 0:
if lpsite[4] > 0 : # relative lonepair type if lpsite[4] > 0 : # relative lonepair type
r = lpsite[4] /10.0 # in nanometer r = lpsite[4] /10.0 # in nanometer
xweights = [-1.0, 0.0, 1.0] xweights = [-1.0, 0.0, 1.0]
......
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