DumpBenchParams.h

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00001 
00007         SIMPARAM(Vector,cellBasisVector1,Vector(0,0,0));        //  Used to build lattice object
00008         SIMPARAM(Vector,cellBasisVector2,Vector(0,0,0));
00009         SIMPARAM(Vector,cellBasisVector3,Vector(0,0,0));
00010         SIMPARAM(Vector,cellOrigin,Vector(0,0,0));
00011         
00012         SIMPARAM(int,nonbondedFrequency,0);             //  Number of timesteps between
00013                                         //  nonbonded evaluation
00014         SIMPARAM(int,fullElectFrequency,0);             //  Number of timesteps between
00015                                         //  full electrostatic evaluation
00016         SIMPARAM(BigReal,dielectric,0);                 //  Dielectric constant
00017         SIMPARAM(ExclusionSettings,exclude,0);  //  What electrostatic exclusions should
00018                                         //  be made
00019         SIMPARAM(BigReal,scale14,0);            //  Scaling factor for 1-4 
00020                                         //  electrostatics
00021         SIMPARAM(BigReal,nonbondedScaling,0);   //  Scaling factor for nonbonded forces
00022         SIMPARAM(BigReal,cutoff,0);                     //  Cutoff distance
00023         SIMPARAM(Bool,switchingActive,0);               //  Flag TRUE->using switching function
00024                                         //  for electrostatics and vdw
00025         SIMPARAM(BigReal,switchingDist,0);              //  Distance at which switching
00026                                         //  becomes active
00027         SIMPARAM(BigReal,pairlistDist,0);               //  Distance within which atom pairs 
00028                                         //  should be added to pairlist
00029 
00030 //Modifications for alchemical fep
00031 //   Begin FEP flags
00032         SIMPARAM(Bool,alchOn,0);                //  Doing alchemical FEP?
00033         SIMPARAM(BigReal,alchLambda,0);         //  lambda for dynamics
00034         SIMPARAM(BigReal,alchLambda2,0);        //  lambda for comparison
00035         SIMPARAM(int,alchOutFreq,0);                    //  freq of fep output
00036         SIMPARAM(int,alchEquilSteps,0);         //  no of eqlb steps in the window
00037   SIMPARAM(BigReal,alchVdwShiftCoeff,0);        // r2 shifting coeff
00038   //   End FEP flags
00039 //fepe
00040 
00041         SIMPARAM(Bool,pressureProfileOn,0);         // Compute lateral pressure profile?
00042         SIMPARAM(int,pressureProfileSlabs,0);       // Number of slabs
00043         SIMPARAM(int,pressureProfileFreq,0);        // How often to store profile data
00044 
00045         SIMPARAM(Bool,lesOn,0);                 //  Locally enhanced sampling?
00046         SIMPARAM(int,lesFactor,0);                      //  local enhancement factor
00047 
00048         SIMPARAM(Bool,pairInteractionOn,0);             //  Calculate pair interactions?
00049         SIMPARAM(int,pairInteractionGroup1,0);  //  Interaction group 1.
00050         SIMPARAM(int,pairInteractionGroup2,0);  //  Interaction group 2.
00051         SIMPARAM(Bool,pairInteractionSelf,0);       //  Compute just within group.
00052      
00053         SIMPARAM(Bool,fixedAtomsOn,0);          //  Are there fixed atoms?
00054         SIMPARAM(Bool,fixedAtomsForces,0);              //  Calculate forces anyway?
00055 
00056         SIMPARAM(Bool,FMAOn,0);                 //  Flag TRUE-> FMA active
00057         SIMPARAM(Bool,fullDirectOn,0);          //  Should direct calculations of
00058         SIMPARAM(Bool,PMEOn,0);                 //  Flag TRUE -> PME active
00059         SIMPARAM(BigReal,PMETolerance,0);               //  Direct space tolerance
00060         SIMPARAM(BigReal,PMEEwaldCoefficient,0);    //  From tolerance and cutoff
00061 
00062         SIMPARAM(int,longSplitting,0);          //  What electrostatic splitting        
00063                                         //  to use
00064 
00065         SIMPARAM(BigReal,hgroupCutoff,0);               // what is the added hydrogen margin?
00066 
00067         SIMPARAM(int,mollyOn,0);                        // mollify long range forces?
00068 
00069         SIMPARAM(Bool,commOnly,0);                      //  Don't do any force evaluations
00070 

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