Skip to content

GitLab

Commit 1a21cf08 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Fix for initialization

parent bdf9d9d1
Show whitespace changes
Inline Side-by-side
Showing with 2 additions and 1 deletion
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @ 1a21cf08
......@@ -40,7 +40,8 @@ using std::vector;
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) {
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = 0;
pmeGridDimension.resize(3);
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2];
}
AmoebaMultipoleForce::AmoebaNonbondedMethod AmoebaMultipoleForce::getNonbondedMethod( void ) const {
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment