| version 1.3 | version 1.4 |
|---|
| |
| NAMD_die("Error processing QM information."); | NAMD_die("Error processing QM information."); |
| } | } |
| } | } |
| } | |
| | |
| DebugM(3,"We found " << lssClassicResIndx << " classical solvent molecules totalling " | DebugM(3,"We found " << lssClassicResIndx << " classical solvent molecules totalling " |
| << qmClassicSolv.size() << " atoms.\n" ); | << qmClassicSolv.size() << " atoms.\n" ); |
| | |
| | } |
| | |
| qmNumQMAtoms = qmAtmIndxVec.size(); | qmNumQMAtoms = qmAtmIndxVec.size(); |
| | |
| if (qmNumQMAtoms == 0) | if (qmNumQMAtoms == 0) |
| |
| | |
| iout << iINFO << "MM-QM pair: " << qmMMBond[bondCounter][0] << ":" | iout << iINFO << "MM-QM pair: " << qmMMBond[bondCounter][0] << ":" |
| << qmMMBond[bondCounter][1] | << qmMMBond[bondCounter][1] |
| << " -> Distance: " << bondVal | << " -> Value (distance or ratio): " << bondVal |
| << " (QM Group " << grpIter << " ID " << qmGrpID[grpIter] << ")" | << " (QM Group " << grpIter << " ID " << qmGrpID[grpIter] << ")" |
| << "\n" << endi ; | << "\n" << endi ; |
| | |