| version 1.1241 | version 1.1242 |
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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: 2016/05/24 19:05:41 $ | * $Date: 2016/09/05 18:25:43 $ |
| * $Revision: 1.1241 $ | * $Revision: 1.1242 $ |
| *****************************************************************************/ | *****************************************************************************/ |
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| #ifndef SIMPARAMETERS_H | #ifndef SIMPARAMETERS_H |
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| int symmetryFirstStep, symmetryLastStep, symmetryFirstFullStep, symmetryLastFullStep; | int symmetryFirstStep, symmetryLastStep, symmetryFirstFullStep, symmetryLastFullStep; |
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| // Modifications for alchemical simulations | //fepb |
| // Begin alch flags | |
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| Bool alchOn; // Doing alchemical simulation? | Bool alchOn; // Doing alchemical simulation? |
| Bool alchFepOn; // Doing alchemical simulation? | Bool alchFepOn; // Doing alchemical simulation? |
| Bool alchThermIntOn; // Doing thermodynamic integration? | Bool alchThermIntOn; // Doing thermodynamic integration? |
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| BigReal getBondLambda(const BigReal); // return max[1,x/bondEnd] | BigReal getBondLambda(const BigReal); // return max[1,x/bondEnd] |
| Bool alchDecouple; // alchemical decoupling rather than annihilation | Bool alchDecouple; // alchemical decoupling rather than annihilation |
| Bool alchBondDecouple; // decouple purely alchemical bonds | Bool alchBondDecouple; // decouple purely alchemical bonds |
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| // End alch flags | |
| //fepe | //fepe |
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