--- trunk/OOPSE/libmdtools/NPT.cpp 2004/04/22 03:29:30 1129 +++ trunk/OOPSE/libmdtools/NPT.cpp 2004/06/04 03:15:31 1234 @@ -165,9 +165,7 @@ template void NPT::moveA() { integrableObjects[i]->setPos( pos ); } - if (nConstrained){ - constrainA(); - } + rattle->doRattleA(); } @@ -247,9 +245,7 @@ template void NPT::moveB( void ){ } } - if (nConstrained){ - constrainB(); - } + rattle->doRattleB(); if ( this->chiConverged() && this->etaConverged() ) break; }