Fix misplacement of "kappa" in cutoff-GB expression.

25580770 · Jason Swails · 2410cbef · 25580770
Commit 25580770 authored Jan 01, 2014 by Jason Swails
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wrappers/python/simtk/openmm/app/internal/customgbforces.py wrappers/python/simtk/openmm/app/internal/customgbforces.py +2 -2

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--- a/wrappers/python/simtk/openmm/app/internal/customgbforces.py
+++ b/wrappers/python/simtk/openmm/app/internal/customgbforces.py
@@ -214,10 +214,10 @@ def _createEnergyTerms(force, SA, cutoff, kappa):
                                "f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))", CustomGBForce.ParticlePairNoExclusions)
    else:
        if kappa > 0:
-            force.addEnergyTerm("-138.935485*(1/soluteDielectric-1/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
+            force.addEnergyTerm("-138.935485*(1/soluteDielectric-kappa/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
                                "f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))", CustomGBForce.ParticlePairNoExclusions)
        else:
-            force.addEnergyTerm("-138.935485*(1/soluteDielectric-kappa/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
+            force.addEnergyTerm("-138.935485*(1/soluteDielectric-1/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
                                "f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))", CustomGBForce.ParticlePairNoExclusions)

 """