NAMD
DumpBenchParams.h
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SIMPARAM
(
Vector
,cellBasisVector1,
Vector
(0,0,0));
// Used to build lattice object
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SIMPARAM
(
Vector
,cellBasisVector2,
Vector
(0,0,0));
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SIMPARAM
(
Vector
,cellBasisVector3,
Vector
(0,0,0));
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SIMPARAM
(
Vector
,cellOrigin,
Vector
(0,0,0));
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SIMPARAM
(
int
,nonbondedFrequency,0);
// Number of timesteps between
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// nonbonded evaluation
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SIMPARAM
(
int
,fullElectFrequency,0);
// Number of timesteps between
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// full electrostatic evaluation
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SIMPARAM
(
BigReal
,dielectric,0);
// Dielectric constant
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SIMPARAM
(
ExclusionSettings
,exclude,0);
// What electrostatic exclusions should
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// be made
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SIMPARAM
(
BigReal
,scale14,0);
// Scaling factor for 1-4
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// electrostatics
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SIMPARAM
(
BigReal
,nonbondedScaling,0);
// Scaling factor for nonbonded forces
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SIMPARAM
(
BigReal
,cutoff,0);
// Cutoff distance
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SIMPARAM
(
Bool
,switchingActive,0);
// Flag TRUE->using switching function
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// for electrostatics and vdw
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SIMPARAM
(
BigReal
,switchingDist,0);
// Distance at which switching
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// becomes active
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SIMPARAM
(
BigReal
,pairlistDist,0);
// Distance within which atom pairs
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// should be added to pairlist
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//Modifications for alchemical fep
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// Begin FEP flags
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SIMPARAM
(
Bool
,alchOn,0);
// Doing alchemical FEP?
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SIMPARAM
(
BigReal
,alchLambda,0);
// lambda for dynamics
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SIMPARAM
(
BigReal
,alchLambda2,0);
// lambda for comparison
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SIMPARAM
(
int
,alchOutFreq,0);
// freq of fep output
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SIMPARAM
(
int
,alchEquilSteps,0);
// no of eqlb steps in the window
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SIMPARAM
(
BigReal
,alchVdwShiftCoeff,0);
// r2 shifting coeff
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// End FEP flags
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//fepe
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SIMPARAM
(
Bool
,pressureProfileOn,0);
// Compute lateral pressure profile?
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SIMPARAM
(
int
,pressureProfileSlabs,0);
// Number of slabs
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SIMPARAM
(
int
,pressureProfileFreq,0);
// How often to store profile data
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SIMPARAM
(
Bool
,lesOn,0);
// Locally enhanced sampling?
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SIMPARAM
(
int
,lesFactor,0);
// local enhancement factor
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SIMPARAM
(
Bool
,pairInteractionOn,0);
// Calculate pair interactions?
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SIMPARAM
(
int
,pairInteractionGroup1,0);
// Interaction group 1.
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SIMPARAM
(
int
,pairInteractionGroup2,0);
// Interaction group 2.
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SIMPARAM
(
Bool
,pairInteractionSelf,0);
// Compute just within group.
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SIMPARAM
(
Bool
,fixedAtomsOn,0);
// Are there fixed atoms?
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SIMPARAM
(
Bool
,fixedAtomsForces,0);
// Calculate forces anyway?
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SIMPARAM
(
Bool
,FMAOn,0);
// Flag TRUE-> FMA active
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SIMPARAM
(
Bool
,fullDirectOn,0);
// Should direct calculations of
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SIMPARAM
(
Bool
,PMEOn,0);
// Flag TRUE -> PME active
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SIMPARAM
(
BigReal
,PMETolerance,0);
// Direct space tolerance
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SIMPARAM
(
BigReal
,PMEEwaldCoefficient,0);
// From tolerance and cutoff
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SIMPARAM
(
int
,longSplitting,0);
// What electrostatic splitting
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// to use
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SIMPARAM
(
BigReal
,hgroupCutoff,0);
// what is the added hydrogen margin?
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SIMPARAM
(
int
,mollyOn,0);
// mollify long range forces?
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SIMPARAM
(
Bool
,commOnly,0);
// Don't do any force evaluations
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Vector
Definition:
Vector.h:72
Bool
int Bool
Definition:
common.h:142
SIMPARAM
SIMPARAM(Vector, cellBasisVector1, Vector(0, 0, 0))
ExclusionSettings
int ExclusionSettings
Definition:
SimParameters.h:28
BigReal
double BigReal
Definition:
common.h:123
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