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ParmEd
Commit b262495d authored by Jason Swails's avatar Jason Swails
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Merge pull request #610 from ChayaSt/epsilon 

absolute value for Epsilon
parents 1f811845 70f256ac
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parmed/openmm/parameters.py
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...@@ -464,7 +464,7 @@ class OpenMMParameterSet(ParameterSet): ...@@ -464,7 +464,7 @@ class OpenMMParameterSet(ParameterSet):
"epsilon != 0." % name) "epsilon != 0." % name)
dest.write(' <Atom type="%s" sigma="%s" epsilon="%s"/>\n' % dest.write(' <Atom type="%s" sigma="%s" epsilon="%s"/>\n' %
(name, sigma, epsilon)) (name, sigma, abs(epsilon)))
dest.write(' </NonbondedForce>\n') dest.write(' </NonbondedForce>\n')
def _write_omm_scripts(self, dest, skip_types): def _write_omm_scripts(self, dest, skip_types):
......
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