| version 1.1474 | version 1.1475 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ |
| * $Author: jim $ | * $Author: jim $ |
| * $Date: 2016/11/07 20:26:15 $ | * $Date: 2016/11/14 20:24:41 $ |
| * $Revision: 1.1474 $ | * $Revision: 1.1475 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file SimParameters.C | /** \file SimParameters.C |
| |
| "frequency of selection of point charges", &qmPCSelFreq, 1); | "frequency of selection of point charges", &qmPCSelFreq, 1); |
| opts.optionalB("QMForces", "QMNoPntChrg", | opts.optionalB("QMForces", "QMNoPntChrg", |
| "no point charges will be passed to the QM system(s)", &qmNoPC, FALSE); | "no point charges will be passed to the QM system(s)", &qmNoPC, FALSE); |
| | opts.optionalB("QMForces", "QMElecEmbed", |
| | "activates electrostatic embedding", &qmElecEmbed, TRUE); |
| opts.optionalB("QMForces", "QMVdWParams", | opts.optionalB("QMForces", "QMVdWParams", |
| "use special VdW parameters for QM atoms", &qmVDW, TRUE); | "use special VdW parameters for QM atoms", &qmVDW, FALSE); |
| opts.optional("QMForces", "QMBondColumn", | opts.optional("QMForces", "QMBondColumn", |
| "column defining QM-MM bomnds", qmBondColumn); | "column defining QM-MM bomnds", qmBondColumn); |
| opts.optionalB("QMForces", "QMBondDist", | opts.optionalB("QMForces", "QMBondDist", |
| |
| opts.optional("QMForces", "QMPositionOutStride", | opts.optional("QMForces", "QMPositionOutStride", |
| "frequency of QM specific position output (every x steps)", &qmPosOutFreq, 0); | "frequency of QM specific position output (every x steps)", &qmPosOutFreq, 0); |
| opts.optional("QMForces", "QMSimsPerNode", | opts.optional("QMForces", "QMSimsPerNode", |
| "QM executions per node", &qmSimsPerNode, 0); | "QM executions per node", &qmSimsPerNode, 1); |
| opts.optionalB("QMForces", "QMSwitching", | opts.optionalB("QMForces", "QMSwitching", |
| "apply switching to point charges.", &qmPCSwitchOn, FALSE); | "apply switching to point charges.", &qmPCSwitchOn, FALSE); |
| opts.optional("QMForces", "QMSwitchingType", | opts.optional("QMForces", "QMSwitchingType", |
| |
| NAMD_die("QM Charge Schemes \'round\' or \'zero\' can only be applied with QMswitching set to \'on\'!"); | NAMD_die("QM Charge Schemes \'round\' or \'zero\' can only be applied with QMswitching set to \'on\'!"); |
| } | } |
| | |
| | // Redundant option to deprecate "qmNoPC" option. |
| | if (qmElecEmbed) |
| | qmNoPC = FALSE; |
| | |
| // #define QMLSSMODEDIST 1 | // #define QMLSSMODEDIST 1 |
| // #define QMLSSMODECOM 2 | // #define QMLSSMODECOM 2 |
| if (qmLSSOn) { | if (qmLSSOn) { |
| |
| NAMD_die("QM Custom PC Selection is incompatible with QMSwitching!"); | NAMD_die("QM Custom PC Selection is incompatible with QMSwitching!"); |
| | |
| if (qmCustomPCSel && qmPCSelFreq > 1) | if (qmCustomPCSel && qmPCSelFreq > 1) |
| NAMD_die("QM Custom PC Selection is incompatible with QMPCStride!"); | NAMD_die("QM Custom PC Selection is incompatible with QMPCStride > 1!"); |
| } | } |
| } | } |
| | |
| |
| iout << iINFO << "QM LIVE SOLVENT SELECTION WILL USE RESIDUE TYPE: " << qmLSSResname << "\n" << endi; | iout << iINFO << "QM LIVE SOLVENT SELECTION WILL USE RESIDUE TYPE: " << qmLSSResname << "\n" << endi; |
| } | } |
| | |
| iout << iINFO << "QM execution per node: " << qmSimsPerNode << "\n"; | iout << iINFO << "QM executions per node: " << qmSimsPerNode << "\n"; |
| | |
| iout << endi; | iout << endi; |
| } | } |