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Commit 19914cd4 authored by Andy Simmonett's avatar Andy Simmonett
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Fix small bug in Drude velocity assignment

parent 456d880f
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plugins/drude/openmmapi/src/DrudeLangevinIntegrator.cpp
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...@@ -171,7 +171,7 @@ std::vector<Vec3> DrudeLangevinIntegrator::getVelocitiesForTemperature(const Sys ...@@ -171,7 +171,7 @@ std::vector<Vec3> DrudeLangevinIntegrator::getVelocitiesForTemperature(const Sys
double fracM1 = mass1 * invMass; double fracM1 = mass1 * invMass;
double fracM2 = mass2 * invMass; double fracM2 = mass2 * invMass;
Vec3 comVelocity = Vec3(randoms[nextRandom++], randoms[nextRandom++], randoms[nextRandom++])*sqrt(BOLTZ*temperature*invMass); Vec3 comVelocity = Vec3(randoms[nextRandom++], randoms[nextRandom++], randoms[nextRandom++])*sqrt(BOLTZ*temperature*invMass);
Vec3 relVelocity = Vec3(randoms[nextRandom++], randoms[nextRandom++], randoms[nextRandom++])*sqrt(BOLTZ*drudeTemperature*redMass); Vec3 relVelocity = Vec3(randoms[nextRandom++], randoms[nextRandom++], randoms[nextRandom++])*sqrt(BOLTZ*drudeTemperature/redMass);
velocities[atom1] = comVelocity - fracM2 * relVelocity; velocities[atom1] = comVelocity - fracM2 * relVelocity;
velocities[atom2] = comVelocity + fracM1 * relVelocity; velocities[atom2] = comVelocity + fracM1 * relVelocity;
} }
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