--- trunk/OOPSE/libmdtools/NVT.cpp 2003/09/15 16:52:02 763 +++ trunk/OOPSE/libmdtools/NVT.cpp 2003/09/17 14:22:15 768 @@ -107,6 +107,10 @@ template void NVT::moveA() { dAtom->setJ( ji ); dAtom->setA( A ); } + } + + if (nConstrained){ + constrainA(); } // Finally, evolve chi a half step (just like a velocity) using @@ -190,6 +194,10 @@ template void NVT::moveB( void ){ } } + if (nConstrained){ + constrainB(); + } + if (fabs(prevChi - chi) <= chiTolerance) break; }