Commit 47171144 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term

parent 6aa03ec8
...@@ -84,7 +84,7 @@ void testSingleParticle() { ...@@ -84,7 +84,7 @@ void testSingleParticle() {
double tau = (1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric()); double tau = (1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric());
double bornEnergy = (-charge*charge/(8*PI_M*eps0))*tau/bornRadius; double bornEnergy = (-charge*charge/(8*PI_M*eps0))*tau/bornRadius;
double nonpolarEnergy = -gamma*tau*138.935485*std::pow( radius/bornRadius, 3.0); double nonpolarEnergy = -gamma*tau*std::pow( radius/bornRadius, 3.0);
double expectedE = (bornEnergy+nonpolarEnergy); double expectedE = (bornEnergy+nonpolarEnergy);
double obtainedE = state.getPotentialEnergy(); double obtainedE = state.getPotentialEnergy();
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