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Commit bd8c49de authored by Mark Friedrichs's avatar Mark Friedrichs
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Changed default scaling method for GB/VI Born radii calculation to QuinticSpline

parent 032e18de
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openmmapi/src/GBVIForce.cpp
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...@@ -38,7 +38,7 @@ ...@@ -38,7 +38,7 @@
using namespace OpenMM; using namespace OpenMM;
GBVIForce::GBVIForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), solventDielectric(78.3), soluteDielectric(1.0), GBVIForce::GBVIForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), solventDielectric(78.3), soluteDielectric(1.0),
scalingMethod(NoScaling), quinticLowerLimitFactor(0.8), quinticUpperBornRadiusLimit(5.0) { scalingMethod(QuinticSpline), quinticLowerLimitFactor(0.8), quinticUpperBornRadiusLimit(5.0) {
} }
int GBVIForce::addParticle(double charge, double radius, double gamma) { int GBVIForce::addParticle(double charge, double radius, double gamma) {
......
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