version 1.3 | version 1.4 |
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NAMD_die("Error processing QM information."); | NAMD_die("Error processing QM information."); |
} | } |
} | } |
} | |
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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" ); |
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| } |
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qmNumQMAtoms = qmAtmIndxVec.size(); | qmNumQMAtoms = qmAtmIndxVec.size(); |
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if (qmNumQMAtoms == 0) | if (qmNumQMAtoms == 0) |
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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 ; |
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