Commit 306d1bb0 authored by peastman's avatar peastman
Browse files

Merge pull request #244 from peastman/master

Reference implementation of AndersenThermostat did not handle massless particles correctly
parents 0865043e 8d062ebb
...@@ -72,6 +72,7 @@ using OpenMM::RealVec; ...@@ -72,6 +72,7 @@ using OpenMM::RealVec;
for (int j = 0; j < (int) atomGroups[i].size(); j++) { for (int j = 0; j < (int) atomGroups[i].size(); j++) {
int atom = atomGroups[i][j]; int atom = atomGroups[i][j];
if (atomMasses[atom] != 0) {
const RealOpenMM velocityScale = static_cast<RealOpenMM>(sqrt(BOLTZ*temperature/atomMasses[atom])); const RealOpenMM velocityScale = static_cast<RealOpenMM>(sqrt(BOLTZ*temperature/atomMasses[atom]));
atomVelocities[atom][0] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber(); atomVelocities[atom][0] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
atomVelocities[atom][1] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber(); atomVelocities[atom][1] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
...@@ -79,6 +80,7 @@ using OpenMM::RealVec; ...@@ -79,6 +80,7 @@ using OpenMM::RealVec;
} }
} }
} }
}
} }
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