--- trunk/src/brains/ForceManager.cpp 2013/08/05 16:13:46 1923 +++ trunk/src/brains/ForceManager.cpp 2013/08/05 21:46:11 1924 @@ -665,6 +665,7 @@ namespace OpenMD { Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); DataStorage* config = &(curSnapshot->atomData); DataStorage* cgConfig = &(curSnapshot->cgData); + //calculate the center of mass of cutoff group @@ -770,7 +771,6 @@ namespace OpenMD { rgrpsq = d_grp.lengthSquare(); if (rgrpsq < rCutSq) { - if (iLoop == PAIR_LOOP) { vij = 0.0; fij.zero(); @@ -827,7 +827,7 @@ namespace OpenMD { r = sqrt( *(idat.r2) ); idat.rij = &r; - + if (iLoop == PREPAIR_LOOP) { interactionMan_->doPrePair(idat); } else {