--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/19 20:00:27 778 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/22 23:07:57 781 @@ -177,6 +177,13 @@ template void Integrator::integrate(voi // initialize the forces before the first step calcForce(1, 1); + + if (nConstrained){ + preMove(); + constrainA(); + calcForce(1, 1); + constrainB(); + } if (info->setTemp){ thermalize();