Difference for src/SimParameters.C from version 1.1474 to 1.1475

version 1.1474version 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 $
  *****************************************************************************/  *****************************************************************************/
  
 /** \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\'!");
         }         }
                  
          // 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) {
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             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!");
     }     }
 } }
  
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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;
         }         }
                  
         iout << iINFO << "QM execution per node: " << qmSimsPerNode << "\n";         iout << iINFO << "QM executions per node: " << qmSimsPerNode << "\n";
                  
         iout << endi;         iout << endi;
     }     }


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