version 1.1088 | version 1.1089 |
---|
| |
} | } |
//fepe | //fepe |
if (simParameters->lesOn) { | if (simParameters->lesOn) { |
if (simParameters->alchFepOn || simParameters->alchThermIntOn) NAMD_bug("FEP/TI and LES are incompatible!"); | if (simParameters->alchOn) NAMD_bug("FEP/TI and LES are incompatible!"); |
molecule->build_fep_flags(configList->find("lesfile"), | molecule->build_fep_flags(configList->find("lesfile"), |
configList->find("lescol"), pdb, NULL, "les"); | configList->find("lescol"), pdb, NULL, "les"); |
} | } |
| |
/* END gf */ | /* END gf */ |
| |
//Modifications for alchemical fep | //Modifications for alchemical fep |
if (simParameters->alchFepOn || simParameters->alchThermIntOn) { | if (simParameters->alchOn) { |
iout << iINFO << "ALCH: " | iout << iINFO << "ALCH: " |
<< molecule->numFepInitial << | << molecule->numFepInitial << |
" ATOMS TO DISAPPEAR IN FINAL STATE\n"; | " ATOMS TO DISAPPEAR IN FINAL STATE\n"; |