| version 1.1243 | version 1.1244 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.h,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.h,v $ |
| * $Author: jim $ | * $Author: jim $ |
| * $Date: 2016/09/07 18:09:59 $ | * $Date: 2016/09/29 20:31:47 $ |
| * $Revision: 1.1243 $ | * $Revision: 1.1244 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| #ifndef SIMPARAMETERS_H | #ifndef SIMPARAMETERS_H |
| |
| char extCoordFilename[128]; | char extCoordFilename[128]; |
| char extForceFilename[128]; | char extForceFilename[128]; |
| | |
| | |
| | // Defines variables for QM/MM calculations |
| | Bool qmForcesOn; // Are QM/MM command forces present? |
| | char qmParamPDB[128]; |
| | Bool qmParamPDBDefined; |
| | char qmExecPath[256]; |
| | char qmSoftware[128]; |
| | char qmChrgModeS[16]; |
| | int qmChrgMode; |
| | char qmColumn[16]; |
| | char qmBaseDir[256]; |
| | char qmSecProc[256]; |
| | Bool qmSecProcOn; |
| | char qmPrepProc[256]; |
| | Bool qmPrepProcOn; |
| | int qmFormat ; |
| | Bool qmReplaceAll ; |
| | |
| | Bool qmBondOn; |
| | char qmBondColumn[16]; |
| | Bool qmBondDist; |
| | int qmBondValType; |
| | char qmBondValueTypeS[16]; |
| | char qmBondSchemeS[16] ; |
| | int qmBondScheme; |
| | Bool qmPCSwitchOn; |
| | char qmPCSwitchTypeS[16]; |
| | int qmPCSwitchType; |
| | char qmPCSchemeS[16]; |
| | int qmPCScheme; |
| | int qmSimsPerNode; |
| | |
| | Bool qmVDW ; |
| | Bool qmNoPC ; |
| | int qmPCSelFreq ; |
| | Bool qmCustomPCSel; |
| | |
| | Bool qmLSSOn ; |
| | int qmLSSFreq ; |
| | char qmLSSResname[5] ; |
| | char qmLSSModeS[16]; |
| | int qmLSSMode; |
| | |
| | int qmOutFreq ; |
| | int qmPosOutFreq ; |
| | |
| Bool printBadContacts; //print indices of bad contacts being moved downhill | Bool printBadContacts; //print indices of bad contacts being moved downhill |
| | |
| //gbis implicit solvent parameters | //gbis implicit solvent parameters |