Commit 91eeb088 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Set default tolerance for mutual induced dipoles to 1.0e-2 -- the value recommended by Jay

parent a73e6132
...@@ -39,7 +39,7 @@ using std::string; ...@@ -39,7 +39,7 @@ using std::string;
using std::vector; using std::vector;
AmoebaMultipoleForce::AmoebaMultipoleForce() : nonbondedMethod(NoCutoff), polarizationType(Mutual), pmeBSplineOrder(5), cutoffDistance(1.0), ewaldErrorTol(1e-4), mutualInducedIterationMethod(SOR), mutualInducedMaxIterations(60), AmoebaMultipoleForce::AmoebaMultipoleForce() : nonbondedMethod(NoCutoff), polarizationType(Mutual), pmeBSplineOrder(5), cutoffDistance(1.0), ewaldErrorTol(1e-4), mutualInducedIterationMethod(SOR), mutualInducedMaxIterations(60),
mutualInducedTargetEpsilon(1.0e-05), scalingDistanceCutoff(100.0), electricConstant(138.9354558456), aewald(0.0) { mutualInducedTargetEpsilon(1.0e-02), scalingDistanceCutoff(100.0), electricConstant(138.9354558456), aewald(0.0) {
pmeGridDimension.resize(3); pmeGridDimension.resize(3);
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2]; pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2];
} }
......
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