NAMD
DumpBenchParams.h
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1 
7  SIMPARAM(Vector,cellBasisVector1,Vector(0,0,0)); // Used to build lattice object
8  SIMPARAM(Vector,cellBasisVector2,Vector(0,0,0));
9  SIMPARAM(Vector,cellBasisVector3,Vector(0,0,0));
10  SIMPARAM(Vector,cellOrigin,Vector(0,0,0));
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12  SIMPARAM(int,nonbondedFrequency,0); // Number of timesteps between
13  // nonbonded evaluation
14  SIMPARAM(int,fullElectFrequency,0); // Number of timesteps between
15  // full electrostatic evaluation
16  SIMPARAM(BigReal,dielectric,0); // Dielectric constant
17  SIMPARAM(ExclusionSettings,exclude,0); // What electrostatic exclusions should
18  // be made
19  SIMPARAM(BigReal,scale14,0); // Scaling factor for 1-4
20  // electrostatics
21  SIMPARAM(BigReal,nonbondedScaling,0); // Scaling factor for nonbonded forces
22  SIMPARAM(BigReal,cutoff,0); // Cutoff distance
23  SIMPARAM(Bool,switchingActive,0); // Flag TRUE->using switching function
24  // for electrostatics and vdw
25  SIMPARAM(BigReal,switchingDist,0); // Distance at which switching
26  // becomes active
27  SIMPARAM(BigReal,pairlistDist,0); // Distance within which atom pairs
28  // should be added to pairlist
29 
30 //Modifications for alchemical fep
31 // Begin FEP flags
32  SIMPARAM(Bool,alchOn,0); // Doing alchemical FEP?
33  SIMPARAM(BigReal,alchLambda,0); // lambda for dynamics
34  SIMPARAM(BigReal,alchLambda2,0); // lambda for comparison
35  SIMPARAM(int,alchOutFreq,0); // freq of fep output
36  SIMPARAM(int,alchEquilSteps,0); // no of eqlb steps in the window
37  SIMPARAM(BigReal,alchVdwShiftCoeff,0); // r2 shifting coeff
38  // End FEP flags
39 //fepe
40 
41  SIMPARAM(Bool,pressureProfileOn,0); // Compute lateral pressure profile?
42  SIMPARAM(int,pressureProfileSlabs,0); // Number of slabs
43  SIMPARAM(int,pressureProfileFreq,0); // How often to store profile data
44 
45  SIMPARAM(Bool,lesOn,0); // Locally enhanced sampling?
46  SIMPARAM(int,lesFactor,0); // local enhancement factor
47 
48  SIMPARAM(Bool,pairInteractionOn,0); // Calculate pair interactions?
49  SIMPARAM(int,pairInteractionGroup1,0); // Interaction group 1.
50  SIMPARAM(int,pairInteractionGroup2,0); // Interaction group 2.
51  SIMPARAM(Bool,pairInteractionSelf,0); // Compute just within group.
52 
53  SIMPARAM(Bool,fixedAtomsOn,0); // Are there fixed atoms?
54  SIMPARAM(Bool,fixedAtomsForces,0); // Calculate forces anyway?
55 
56  SIMPARAM(Bool,FMAOn,0); // Flag TRUE-> FMA active
57  SIMPARAM(Bool,fullDirectOn,0); // Should direct calculations of
58  SIMPARAM(Bool,PMEOn,0); // Flag TRUE -> PME active
59  SIMPARAM(BigReal,PMETolerance,0); // Direct space tolerance
60  SIMPARAM(BigReal,PMEEwaldCoefficient,0); // From tolerance and cutoff
61 
62  SIMPARAM(int,longSplitting,0); // What electrostatic splitting
63  // to use
64 
65  SIMPARAM(BigReal,hgroupCutoff,0); // what is the added hydrogen margin?
66 
67  SIMPARAM(int,mollyOn,0); // mollify long range forces?
68 
69  SIMPARAM(Bool,commOnly,0); // Don't do any force evaluations
70 
Definition: Vector.h:64
int Bool
Definition: common.h:133
int ExclusionSettings
Definition: SimParameters.h:26
#define SIMPARAM(T, N, V)
double BigReal
Definition: common.h:114