version 1.1245 | version 1.1246 |
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/***************************************************************************** | /***************************************************************************** |
* $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: 2016/11/14 20:24:41 $ | * $Date: 2017/02/03 21:39:23 $ |
* $Revision: 1.1245 $ | * $Revision: 1.1246 $ |
*****************************************************************************/ | *****************************************************************************/ |
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#ifndef SIMPARAMETERS_H | #ifndef SIMPARAMETERS_H |
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BigReal accelMDTE; // E for total potential in the dual boost mode | BigReal accelMDTE; // E for total potential in the dual boost mode |
BigReal accelMDTalpha; // alpha for total potential in the dual boost mode | BigReal accelMDTalpha; // alpha for total potential in the dual boost mode |
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| Bool accelMDG; // Perform Gaussian accelMD calculation |
| int accelMDGiE; // Flag to set the mode iE in Gaussian accelMD |
| int accelMDGcMDSteps; // No. of cMD steps |
| int accelMDGEquiSteps; // No. of quilibration steps after adding boost potential |
| int accelMDGcMDPrepSteps; // No. of preparation cMD steps |
| int accelMDGEquiPrepSteps; // No. of preparation equilibration steps |
| BigReal accelMDGSigma0P; // upper limit of std of total potential |
| BigReal accelMDGSigma0D; // upper limit of std of dihedral potential |
| Bool accelMDGRestart; // Flag to set use restart file in Gaussian accelMD |
| char accelMDGRestartFile[128]; // restart file name |
| Bool accelMDGresetVaftercmd; // Flag to reset potential after first accelMDGcMDSteps steps |
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/* Begin Adaptive Temperature Sampling */ | /* Begin Adaptive Temperature Sampling */ |
Bool adaptTempOn; // is adaptTempOn | Bool adaptTempOn; // is adaptTempOn |
Bool adaptTempDebug; // Debuggin adaptive temperature sampling | Bool adaptTempDebug; // Debuggin adaptive temperature sampling |