--- trunk/OOPSE/libmdtools/NPT.cpp 2003/09/19 20:00:27 778 +++ trunk/OOPSE/libmdtools/NPT.cpp 2003/10/28 16:03:37 829 @@ -1,4 +1,4 @@ -#include +#include #include "Atom.hpp" #include "SRI.hpp" #include "AbstractClasses.hpp" @@ -66,7 +66,8 @@ template void NPT::moveA() { double COM[3]; instaTemp = tStats->getTemperature(); - instaPress = tStats->getPressure(); + tStats->getPressureTensor( press ); + instaPress = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; instaVol = tStats->getVolume(); tStats->getCOM(COM);