Fixed range error when adding lone pairs from PSF file

4f437591 · peastman · ecae836c · 4f437591
Commit 4f437591 authored Oct 17, 2019 by peastman
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wrappers/python/simtk/openmm/app/charmmpsffile.py wrappers/python/simtk/openmm/app/charmmpsffile.py +1 -1

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--- a/wrappers/python/simtk/openmm/app/charmmpsffile.py
+++ b/wrappers/python/simtk/openmm/app/charmmpsffile.py
@@ -934,7 +934,7 @@ class CharmmPsfFile(object):
                atom1=lpsite[1]
                atom2=lpsite[2]
                atom3=lpsite[3]
-                if atom3 > 0: 
+                if atom3 >= 0: 
                    if lpsite[4] > 0 : # relative lonepair type
                        r = lpsite[4] /10.0 # in nanometer
                        xweights = [-1.0, 0.0, 1.0]