version 1.1319 | version 1.1320 |
---|
| |
/***************************************************************************** | /***************************************************************************** |
* $Source: /home/cvs/namd/cvsroot/namd2/src/Controller.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/Controller.C,v $ |
* $Author: jim $ | * $Author: jim $ |
* $Date: 2016/06/08 22:06:21 $ | * $Date: 2016/09/05 18:25:42 $ |
* $Revision: 1.1319 $ | * $Revision: 1.1320 $ |
*****************************************************************************/ | *****************************************************************************/ |
| |
#include "InfoStream.h" | #include "InfoStream.h" |
| |
dE = bondedEnergyDiff_f + electEnergy_f + electEnergySlow_f + ljEnergy_f - | dE = bondedEnergyDiff_f + electEnergy_f + electEnergySlow_f + ljEnergy_f - |
electEnergy - electEnergySlow - ljEnergy; | electEnergy - electEnergySlow - ljEnergy; |
BigReal RT = BOLTZMANN * simParams->alchTemp; | BigReal RT = BOLTZMANN * simParams->alchTemp; |
iout << step << " bondedEnergyDiff: " << bondedEnergyDiff_f << "\n" << endi; | |
| |
if (alchEnsembleAvg){ | if (alchEnsembleAvg){ |
FepNo++; | FepNo++; |