version 1.1474 | version 1.1475 |
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/***************************************************************************** | /***************************************************************************** |
* $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 $ |
*****************************************************************************/ | *****************************************************************************/ |
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/** \file SimParameters.C | /** \file SimParameters.C |
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"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", |
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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", |
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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\'!"); |
} | } |
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| // Redundant option to deprecate "qmNoPC" option. |
| if (qmElecEmbed) |
| qmNoPC = FALSE; |
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// #define QMLSSMODEDIST 1 | // #define QMLSSMODEDIST 1 |
// #define QMLSSMODECOM 2 | // #define QMLSSMODECOM 2 |
if (qmLSSOn) { | if (qmLSSOn) { |
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NAMD_die("QM Custom PC Selection is incompatible with QMSwitching!"); | NAMD_die("QM Custom PC Selection is incompatible with QMSwitching!"); |
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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!"); |
} | } |
} | } |
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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; |
} | } |
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iout << iINFO << "QM execution per node: " << qmSimsPerNode << "\n"; | iout << iINFO << "QM executions per node: " << qmSimsPerNode << "\n"; |
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iout << endi; | iout << endi; |
} | } |