--- trunk/src/constraints/Rattle.cpp 2014/09/23 15:25:08 2021 +++ trunk/src/constraints/Rattle.cpp 2014/09/26 22:22:28 2022 @@ -223,13 +223,14 @@ namespace OpenMD { RealType rabsq = consPair->getConsDistSquare(); RealType diffsq = rabsq - pabsq; + // the original rattle code from alan tidesley if (fabs(diffsq) > (consTolerance_ * rabsq * 2)){ Vector3d oldPosA = consElem1->getPrevPos(); Vector3d oldPosB = consElem2->getPrevPos(); - Vector3d rab = oldPosA - oldPosB; + Vector3d rab = oldPosA - oldPosB; currentSnapshot_->wrapVector(rab);