| 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++; |