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Commit 33589ed3 authored by Peter Eastman's avatar Peter Eastman
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Fixed vdw parameters for TIP4P-Ew

parent 4510996e
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wrappers/python/simtk/openmm/app/data/tip4pew.xml
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...@@ -22,7 +22,7 @@ ...@@ -22,7 +22,7 @@
<Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="836.8"/> <Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="836.8"/>
</HarmonicAngleForce> </HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5"> <NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="tip4pew-O" charge="0" sigma="0.315365" epsilon="0.64852"/> <Atom type="tip4pew-O" charge="0" sigma="0.316435" epsilon="0.680946"/>
<Atom type="tip4pew-H" charge="0.52422" sigma="1" epsilon="0"/> <Atom type="tip4pew-H" charge="0.52422" sigma="1" epsilon="0"/>
<Atom type="tip4pew-M" charge="-1.04844" sigma="1" epsilon="0"/> <Atom type="tip4pew-M" charge="-1.04844" sigma="1" epsilon="0"/>
</NonbondedForce> </NonbondedForce>
......
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