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Commit 2053e2dd authored by Mark Friedrichs's avatar Mark Friedrichs
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Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term

parent 5196c351
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platforms/reference/src/gbsa/CpuGBVI.cpp
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...@@ -521,7 +521,7 @@ partialCharges[atomJ]*Sgb( t )/deltaR[ReferenceForce::RIndex]; ...@@ -521,7 +521,7 @@ partialCharges[atomJ]*Sgb( t )/deltaR[ReferenceForce::RIndex];
energy += two*partialChargeI*atomIEnergy; energy += two*partialChargeI*atomIEnergy;
} }
energy *= preFactor; energy *= preFactor;
energy -= 138.935485*cavityEnergy; energy -= cavityEnergy;
#if( GBVIDebug == 1 ) #if( GBVIDebug == 1 )
(void) fprintf( logFile, "ElectricConstant=%.4e Tau=%.4e e=%.5e eOut=%.5e\n", preFactor, gbviParameters->getTau(), energy, gbviParameters->getTau()*energy ); (void) fprintf( logFile, "ElectricConstant=%.4e Tau=%.4e e=%.5e eOut=%.5e\n", preFactor, gbviParameters->getTau(), energy, gbviParameters->getTau()*energy );
...@@ -743,7 +743,7 @@ if( atomI == 0 ){ ...@@ -743,7 +743,7 @@ if( atomI == 0 ){
// partial of cavity term wrt Born radius // partial of cavity term wrt Born radius
RealOpenMM ratio = (atomicRadii[atomI]/bornRadii[atomI]); RealOpenMM ratio = (atomicRadii[atomI]/bornRadii[atomI]);
bornForces[atomI] += (stupidFactor*138.935485*gammaParameters[atomI]*ratio*ratio*ratio)/bornRadii[atomI]; bornForces[atomI] += (stupidFactor*gammaParameters[atomI]*ratio*ratio*ratio)/bornRadii[atomI];
RealOpenMM b2 = bornRadii[atomI]*bornRadii[atomI]; RealOpenMM b2 = bornRadii[atomI]*bornRadii[atomI];
bornForces[atomI] *= oneThird*b2*b2; bornForces[atomI] *= oneThird*b2*b2;
......
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