Fix Amber custom GB models with both a salt concentration *and* a cutoff.

Fix Amber custom GB models with both a salt concentration and a cutoff.
f9bd59ef · Jason Swails · 6ad2aff3 · f9bd59ef
Commit f9bd59ef authored Jan 18, 2015 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
@@ -217,7 +217,7 @@ def _createEnergyTerms(force, solventDielectric, soluteDielectric, SA, cutoff, k
                                "f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))"+params, CustomGBForce.ParticlePairNoExclusions)
    else:
        if kappa > 0:
-            force.addEnergyTerm("-138.935485*(1/soluteDielectric-kappa/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
+            force.addEnergyTerm("-138.935485*(1/soluteDielectric-exp(-kappa*f)/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"
                                "f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))"+params, CustomGBForce.ParticlePairNoExclusions)
        else:
            force.addEnergyTerm("-138.935485*(1/soluteDielectric-1/solventDielectric)*q1*q2*(1/f-"+str(1/cutoff)+");"