--- trunk/OOPSE/libmdtools/ZConstraint.cpp 2003/08/01 16:18:13 661 +++ trunk/OOPSE/libmdtools/ZConstraint.cpp 2003/08/08 17:48:44 671 @@ -491,6 +491,8 @@ template void ZConstraint::resetZ() template void ZConstraint::resetZ() { + + double pos[3]; double deltaZ; double mzOfZCons; //total sum of m*z of z-constrain molecules double mzOfUncons; //total sum of m*z of unconstrain molecuels; @@ -534,7 +536,9 @@ template void ZConstraint::resetZ() //update z coordinate zconsAtoms = zconsMols[i]->getMyAtoms(); for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ - zconsAtoms[j]->setZ(zconsAtoms[j]->getZ() + deltaZ); + zconsAtoms[j]->getPos(pos); + pos[2] += deltaZ; + zconsAtoms[j]->setPos(pos); } //calculate z constrain force