SimParameters Member List

This is the complete list of members for SimParameters, including all inherited members.

aaAngleExp	SimParameters
accelMDalpha	SimParameters
accelMDDebugOn	SimParameters
accelMDdihe	SimParameters
accelMDdual	SimParameters
accelMDE	SimParameters
accelMDFirstStep	SimParameters
accelMDG	SimParameters
accelMDGcMDPrepSteps	SimParameters
accelMDGcMDSteps	SimParameters
accelMDGEquiPrepSteps	SimParameters
accelMDGEquiSteps	SimParameters
accelMDGiE	SimParameters
accelMDGresetVaftercmd	SimParameters
accelMDGRestart	SimParameters
accelMDGRestartFile	SimParameters
accelMDGSigma0D	SimParameters
accelMDGSigma0P	SimParameters
accelMDGStatWindow	SimParameters
accelMDLastStep	SimParameters
accelMDOn	SimParameters
accelMDOutFreq	SimParameters
accelMDTalpha	SimParameters
accelMDTE	SimParameters
adaptTempAutoDt	SimParameters
adaptTempBins	SimParameters
adaptTempCgamma	SimParameters
adaptTempDebug	SimParameters
adaptTempDt	SimParameters
adaptTempFirstStep	SimParameters
adaptTempFreq	SimParameters
adaptTempInFile	SimParameters
adaptTempLangevin	SimParameters
adaptTempLastStep	SimParameters
adaptTempOn	SimParameters
adaptTempOutFreq	SimParameters
adaptTempRandom	SimParameters
adaptTempRescale	SimParameters
adaptTempRestartFile	SimParameters
adaptTempRestartFreq	SimParameters
adaptTempTmax	SimParameters
adaptTempTmin	SimParameters
alchBondDecouple	SimParameters
alchBondLambdaEnd	SimParameters
alchDecouple	SimParameters
alchElecLambdaStart	SimParameters
alchEnsembleAvg	SimParameters
alchEquilSteps	SimParameters
alchFepOn	SimParameters
alchFepOnAtStartup	SimParameters
alchGetNumOfPMEGrids() const	SimParameters
alchIDWSFreq	SimParameters
alchLambda	SimParameters
alchLambda2	SimParameters
alchLambdaFreq	SimParameters
alchLambdaIDWS	SimParameters
alchMethod	SimParameters
alchOn	SimParameters
alchOnAtStartup	SimParameters
alchOutFile	SimParameters
alchOutFreq	SimParameters
alchRepLambdaEnd	SimParameters
alchTemp	SimParameters
alchThermIntOn	SimParameters
alchThermIntOnAtStartup	SimParameters
alchVdwLambdaEnd	SimParameters
alchVdwShiftCoeff	SimParameters
alchWCAOn	SimParameters
alpha_cutoff	SimParameters
alpha_max	SimParameters
amberOn	SimParameters
auxFilename	SimParameters
benchmarkTime	SimParameters
benchTimestep	SimParameters
berendsenPressureCompressibility	SimParameters
berendsenPressureFreq	SimParameters
berendsenPressureOn	SimParameters
berendsenPressureRelaxationTime	SimParameters
berendsenPressureTarget	SimParameters
binaryOutput	SimParameters
binaryRestart	SimParameters
binAtomFile	SimParameters
binCoorFile	SimParameters
binRefFile	SimParameters
binVelFile	SimParameters
bondedCUDA	SimParameters
bondedGPU	SimParameters
cellBasisVector1	SimParameters
cellBasisVector2	SimParameters
cellBasisVector3	SimParameters
cellOrigin	SimParameters
close_dcdfile()	SimParameters
close_veldcdfile()	SimParameters
COLDOn	SimParameters
COLDRate	SimParameters
COLDTemp	SimParameters
colvarsOn	SimParameters
commOnly	SimParameters
comMove	SimParameters
computeEnergies	SimParameters
computeMapFilename	SimParameters
consForceFile	SimParameters
consForceOn	SimParameters
consForceScaling	SimParameters
consTorqueAxisFile	SimParameters
consTorqueFile	SimParameters
consTorqueGlobVal	SimParameters
consTorqueOn	SimParameters
consTorquePivotFile	SimParameters
consTorqueValFile	SimParameters
constraintExp	SimParameters
constraintScaling	SimParameters
constraintsOn	SimParameters
constrXOn	SimParameters
constrYOn	SimParameters
constrZOn	SimParameters
cosAngles	SimParameters
coulomb_radius_offset	SimParameters
cudaGlobalProfilingFreq	SimParameters
CUDASOAintegrate	SimParameters
CUDASOAintegrateMode	SimParameters
cutoff	SimParameters
cylindricalBCAxis	SimParameters
cylindricalBCexp1	SimParameters
cylindricalBCexp2	SimParameters
cylindricalBCk1	SimParameters
cylindricalBCk2	SimParameters
cylindricalBCl1	SimParameters
cylindricalBCl2	SimParameters
cylindricalBCOn	SimParameters
cylindricalBCr1	SimParameters
cylindricalBCr2	SimParameters
cylindricalCenter	SimParameters
daCutoffDist	SimParameters
daOffDist	SimParameters
daOnDist	SimParameters
dcdFilename	SimParameters
dcdFrequency	SimParameters
dcdSelectionOn	SimParameters
dcdUnitCell	SimParameters
dhaCutoffAngle	SimParameters
dhaOffAngle	SimParameters
dhaOnAngle	SimParameters
dielectric	SimParameters
dihedralOn	SimParameters
disableTopology	SimParameters
distAttExp	SimParameters
distRepExp	SimParameters
drudeBondConst	SimParameters
drudeBondLen	SimParameters
drudeDamping	SimParameters
drudeHardWallOn	SimParameters
drudeNbtholeCut	SimParameters
drudeOn	SimParameters
drudeTemp	SimParameters
dt	SimParameters
eField	SimParameters
eFieldFreq	SimParameters
eFieldNormalized	SimParameters
eFieldOn	SimParameters
eFieldPhase	SimParameters
emptyPatchLoad	SimParameters
exclude	SimParameters
excludeFromPressure	SimParameters
extCoordFilename	SimParameters
extForceFilename	SimParameters
extForcesCommand	SimParameters
extForcesOn	SimParameters
extraBondsCosAngles	SimParameters
extraBondsCosAnglesSetByUser	SimParameters
extraBondsOn	SimParameters
FFTWEstimate	SimParameters
FFTWPatient	SimParameters
FFTWUseWisdom	SimParameters
FFTWWisdomFile	SimParameters
FFTWWisdomString	SimParameters
firstLdbStep	SimParameters
firstTimestep	SimParameters
fixCellDims	SimParameters
fixCellDimX	SimParameters
fixCellDimY	SimParameters
fixCellDimZ	SimParameters
fixedAtomsForceOutput	SimParameters
fixedAtomsForces	SimParameters
fixedAtomsOn	SimParameters
FMAFFTBlock	SimParameters
FMAFFTOn	SimParameters
FMALevels	SimParameters
FMAMp	SimParameters
FMAOn	SimParameters
fmaTheta	SimParameters
FMMLevels	SimParameters
FMMOn	SimParameters
FMMPadding	SimParameters
forceDcdFilename	SimParameters
forceDcdFrequency	SimParameters
freeEnergyOn	SimParameters
fsMax	SimParameters
fullDirectOn	SimParameters
fullDispersionFrequency	SimParameters
fullElectFrequency	SimParameters
gbis_beta	SimParameters
gbis_delta	SimParameters
gbis_gamma	SimParameters
GBISOn	SimParameters
GBISserOn	SimParameters
genCompressedPsf	SimParameters
getBondLambda(const BigReal) const	SimParameters
getCurrentLambda(const int) const	SimParameters
getCurrentLambda2(const int) const	SimParameters
getElecLambda(const BigReal) const	SimParameters
getfromparseopts(const char *name, char *outbuf)	SimParameters
getLambdaDelta(void) const	SimParameters
getRepLambda(const BigReal) const	SimParameters
getVdwLambda(const BigReal) const	SimParameters
globalForcesOn	SimParameters
globalMasterFrequency	SimParameters
globalMasterScaleByFrequency	SimParameters
globalMasterStaleForces	SimParameters
globalOn	SimParameters
goCoordinates	SimParameters
goForcesOn	SimParameters
goGroPair	SimParameters
goMethod	SimParameters
goParameters	SimParameters
GPUresidentMode	SimParameters
gridforcechecksize	SimParameters
gridforceContA1	SimParameters
gridforceContA2	SimParameters
gridforceContA3	SimParameters
gridforceLite	SimParameters
gridforceOn	SimParameters
gridforceScale	SimParameters
gridforceVOffset	SimParameters
gridforceVolts	SimParameters
gromacsOn	SimParameters
groupRestraints	SimParameters
groupRestraintsOn	SimParameters
haAngleExp	SimParameters
hgroupCutoff	SimParameters
hybridGroupSize	SimParameters
HydrogenBonds	SimParameters
ignoreMass	SimParameters
IMDfreq	SimParameters
IMDignore	SimParameters
IMDignoreForces	SimParameters
IMDon	SimParameters
IMDport	SimParameters
IMDwait	SimParameters
initialize_config_data(ConfigList *, char *&cwd)	SimParameters
initialTemp	SimParameters
ion_concentration	SimParameters
isMultiTimeStepping()	SimParameters	inline
isRecvSpanningTreeOn()	SimParameters	inline
isRecvSpanningTreeUnset()	SimParameters	inline
isSendSpanningTreeOn()	SimParameters	inline
isSendSpanningTreeUnset()	SimParameters	inline
issetinparseopts(const char *name)	SimParameters
istrueinparseopts(const char *name)	SimParameters
kappa	SimParameters
langevin_useBAOAB	SimParameters
langevinDamping	SimParameters
langevinGammasDiffer	SimParameters
langevinHydrogen	SimParameters
langevinOn	SimParameters
langevinOnAtStartup	SimParameters
langevinPistonBarrier	SimParameters
langevinPistonDecay	SimParameters
langevinPistonOn	SimParameters
langevinPistonPeriod	SimParameters
langevinPistonTarget	SimParameters
langevinPistonTemp	SimParameters
langevinTemp	SimParameters
lastLdbStep	SimParameters
lattice	SimParameters
LCPOOn	SimParameters
ldBalancer	SimParameters
ldbBackgroundScaling	SimParameters
ldbHomeBackgroundScaling	SimParameters
ldbPeriod	SimParameters
ldbPMEBackgroundScaling	SimParameters
ldbRelativeGrainsize	SimParameters
ldbStrategy	SimParameters
ldbUnloadOne	SimParameters
ldbUnloadOutputPEs	SimParameters
ldbUnloadPME	SimParameters
ldbUnloadZero	SimParameters
lesFactor	SimParameters
lesOn	SimParameters
lesReduceMass	SimParameters
lesReduceTemp	SimParameters
limitDist	SimParameters
lincsOn	SimParameters
LJcorrection	SimParameters
LJcorrectionAlt	SimParameters
LJPMEEwaldCoefficient	SimParameters
LJPMEGridSizeX	SimParameters
LJPMEGridSizeY	SimParameters
LJPMEGridSizeZ	SimParameters
LJPMEGridSpacing	SimParameters
LJPMEInterpOrder	SimParameters
LJPMEOn	SimParameters
LJPMETolerance	SimParameters
loadComputeMap	SimParameters
lonepairs	SimParameters
longSplitting	SimParameters
loweAndersenCutoff	SimParameters
loweAndersenOn	SimParameters
loweAndersenRate	SimParameters
loweAndersenTemp	SimParameters
mallocTest	SimParameters
margin	SimParameters
martiniDielAllow	SimParameters
martiniSwitching	SimParameters
maxExclusionFlags	SimParameters
maximumMove	SimParameters
maxPairPart	SimParameters
maxPatches	SimParameters
maxSelfPart	SimParameters
mergeCrossterms	SimParameters
mgridforcelist	SimParameters
mgridforceOn	SimParameters
mic_deviceThreshold	SimParameters
mic_hostSplit	SimParameters
mic_numParts_pair_p1	SimParameters
mic_numParts_pair_p2	SimParameters
mic_numParts_self_p1	SimParameters
mic_singleKernel	SimParameters
mic_unloadMICPEs	SimParameters
minAtomsPerPatch	SimParameters
minBabyStep	SimParameters
minimizeCGOn	SimParameters
minimizeOn	SimParameters
minLineGoal	SimParameters
minTinyStep	SimParameters
minVerbose	SimParameters
miscForcesOn	SimParameters
mollyIter	SimParameters
mollyOn	SimParameters
mollyTol	SimParameters
monteCarloAcceptanceRate	SimParameters
monteCarloAdjustmentFreq	SimParameters
monteCarloMaxVolume	SimParameters
monteCarloPressureFreq	SimParameters
monteCarloPressureOn	SimParameters
monteCarloPressureOnAtStartup	SimParameters
monteCarloPressureTarget	SimParameters
monteCarloTemp	SimParameters
movDragFile	SimParameters
movDragGlobVel	SimParameters
movDragOn	SimParameters
movDragVelFile	SimParameters
movingAverageWindowSize	SimParameters
movingConstraintsOn	SimParameters
movingConsVel	SimParameters
mshakeOn	SimParameters
MSMApprox	SimParameters
MSMBlockSizeX	SimParameters
MSMBlockSizeY	SimParameters
MSMBlockSizeZ	SimParameters
MSMGridSpacing	SimParameters
MSMLevels	SimParameters
MSMOn	SimParameters
MSMPadding	SimParameters
MSMQuality	SimParameters
MsmSerialOn	SimParameters
MSMSplit	SimParameters
MSMxmax	SimParameters
MSMxmin	SimParameters
MSMymax	SimParameters
MSMymin	SimParameters
MSMzmax	SimParameters
MSMzmin	SimParameters
MTSAlgorithm	SimParameters
multigratorNoseHooverChainLength	SimParameters
multigratorOn	SimParameters
multigratorPressureFreq	SimParameters
multigratorPressureRelaxationTime	SimParameters
multigratorPressureTarget	SimParameters
multigratorTemperatureFreq	SimParameters
multigratorTemperatureRelaxationTime	SimParameters
multigratorTemperatureTarget	SimParameters
N	SimParameters
nonbonded_select()	SimParameters	static
nonbondedFrequency	SimParameters
nonbondedScaling	SimParameters
noPatchesOnOne	SimParameters
noPatchesOnOutputPEs	SimParameters
noPatchesOnZero	SimParameters
nsPerDayOn	SimParameters
numAtomsPair	SimParameters
numAtomsPair2	SimParameters
numAtomsSelf	SimParameters
numAtomsSelf2	SimParameters
numinputprocs	SimParameters
numoutputprocs	SimParameters
numoutputwrts	SimParameters
numTraceSteps	SimParameters
oldParmReader	SimParameters
outputCudaTiming	SimParameters
outputEnergies	SimParameters
outputEnergiesPrecision	SimParameters
outputFilename	SimParameters
outputMaps	SimParameters
outputMomenta	SimParameters
outputPairlists	SimParameters
outputPatchDetails	SimParameters
outputPerformance	SimParameters
outputPressure	SimParameters
outputTiming	SimParameters
pairInteractionGroup1	SimParameters
pairInteractionGroup2	SimParameters
pairInteractionOn	SimParameters
pairInteractionSelf	SimParameters
pairlistDist	SimParameters
pairlistGrow	SimParameters
pairlistMinProcs	SimParameters
pairlistShrink	SimParameters
pairlistsPerCycle	SimParameters
pairlistTrigger	SimParameters
paraTypeCharmmOn	SimParameters
paraTypeXplorOn	SimParameters
patchDimension	SimParameters
pme_select()	SimParameters	static
PMEBarrier	SimParameters
PMEEwaldCoefficient	SimParameters
PMEGridSizeX	SimParameters
PMEGridSizeY	SimParameters
PMEGridSizeZ	SimParameters
PMEGridSpacing	SimParameters
PMEInterpOrder	SimParameters
PMEMinPoints	SimParameters
PMEMinSlices	SimParameters
PMEOffload	SimParameters
PMEOn	SimParameters
PMEPencils	SimParameters
PMEPencilsX	SimParameters
PMEPencilsXLayout	SimParameters
PMEPencilsY	SimParameters
PMEPencilsYLayout	SimParameters
PMEPencilsZ	SimParameters
PMEProcessors	SimParameters
PMESendOrder	SimParameters
PMETolerance	SimParameters
pressureProfileAtomTypes	SimParameters
pressureProfileEwaldOn	SimParameters
pressureProfileEwaldX	SimParameters
pressureProfileEwaldY	SimParameters
pressureProfileEwaldZ	SimParameters
pressureProfileFreq	SimParameters
pressureProfileOn	SimParameters
pressureProfileSlabs	SimParameters
printBadContacts	SimParameters
printExclusions	SimParameters
proxyRecvSpanningTree	SimParameters
proxySendSpanningTree	SimParameters
proxyTreeBranchFactor	SimParameters
qmBaseDir	SimParameters
qmBondColumn	SimParameters
qmBondColumnDefined	SimParameters
qmBondDist	SimParameters
qmBondGuess	SimParameters
qmBondOn	SimParameters
qmBondScheme	SimParameters
qmBondSchemeS	SimParameters
qmBondValType	SimParameters
qmBondValueTypeS	SimParameters
qmChrgFromPSF	SimParameters
qmChrgMode	SimParameters
qmChrgModeS	SimParameters
qmColumn	SimParameters
qmCSMD	SimParameters
qmCSMDFile	SimParameters
qmCustomPCSel	SimParameters
qmElecEmbed	SimParameters
qmEnergyOutFreq	SimParameters
qmExecPath	SimParameters
qmForcesOn	SimParameters
qmFormat	SimParameters
qmLSSFreq	SimParameters
qmLSSMode	SimParameters
qmLSSModeS	SimParameters
qmLSSOn	SimParameters
qmLSSResname	SimParameters
qmMOPACAddConfigChrg	SimParameters
qmNoPC	SimParameters
qmOutFreq	SimParameters
qmParamPDB	SimParameters
qmParamPDBDefined	SimParameters
qmPCScheme	SimParameters
qmPCSchemeS	SimParameters
qmPCSelFreq	SimParameters
qmPCSwitchOn	SimParameters
qmPCSwitchType	SimParameters
qmPCSwitchTypeS	SimParameters
qmPosOutFreq	SimParameters
qmPrepProc	SimParameters
qmPrepProcOn	SimParameters
qmReplaceAll	SimParameters
qmSecProc	SimParameters
qmSecProcOn	SimParameters
qmSimsPerNode	SimParameters
qmSoftware	SimParameters
qmVDW	SimParameters
randomSeed	SimParameters
readExclusions	SimParameters
readExtendedSystem(const char *filename, Lattice *latptr=0)	SimParameters
reassignFreq	SimParameters
reassignHold	SimParameters
reassignIncr	SimParameters
reassignTemp	SimParameters
receive_SimParameters(MIStream *)	SimParameters
replicaUniformPatchGrids	SimParameters
rescaleFreq	SimParameters
rescaleTemp	SimParameters
restartFilename	SimParameters
restartFrequency	SimParameters
restartSave	SimParameters
restartSaveDcd	SimParameters
rigidBonds	SimParameters
rigidDie	SimParameters
rigidIter	SimParameters
rigidTol	SimParameters
rotConsAxis	SimParameters
rotConsPivot	SimParameters
rotConstraintsOn	SimParameters
rotConsVel	SimParameters
rotDragAxisFile	SimParameters
rotDragFile	SimParameters
rotDragGlobVel	SimParameters
rotDragOn	SimParameters
rotDragPivotFile	SimParameters
rotDragVelFile	SimParameters
scale14	SimParameters
scale14alt	SimParameters
scriptArg1	SimParameters
scriptArg2	SimParameters
scriptArg3	SimParameters
scriptArg4	SimParameters
scriptArg5	SimParameters
scriptIntArg1	SimParameters
scriptIntArg2	SimParameters
scriptSet(const char *, const char *)	SimParameters
scriptStringArg1	SimParameters
scriptStringArg2	SimParameters
sdScaling	SimParameters
selectConstraintsOn	SimParameters
send_SimParameters(MOStream *)	SimParameters
setupIDWS()	SimParameters
SimParameters()	SimParameters	inline
SimParameters(ConfigList *c, char *&cwd)	SimParameters	inline
simulatedNodeSize	SimParameters
simulatedPEs	SimParameters
simulateInitialMapping	SimParameters
singleTopology	SimParameters
SMDDir	SimParameters
SMDFile	SimParameters
SMDk	SimParameters
SMDk2	SimParameters
SMDOn	SimParameters
SMDOutputFreq	SimParameters
SMDVel	SimParameters
SOAintegrateOn	SimParameters
soluteScalingAll	SimParameters
soluteScalingFactor	SimParameters
soluteScalingFactorCharge	SimParameters
soluteScalingFactorVdw	SimParameters
soluteScalingOn	SimParameters
solvent_dielectric	SimParameters
sphericalBCexp1	SimParameters
sphericalBCexp2	SimParameters
sphericalBCk1	SimParameters
sphericalBCk2	SimParameters
sphericalBCOn	SimParameters
sphericalBCr1	SimParameters
sphericalBCr2	SimParameters
sphericalCenter	SimParameters
sphericalConstraintsOn	SimParameters
sphericalConstrCenter	SimParameters
splitPatch	SimParameters
staticAtomAssignment	SimParameters
statsOn	SimParameters
stepsPerCycle	SimParameters
stirAxis	SimParameters
stirFilename	SimParameters
stirK	SimParameters
stirOn	SimParameters
stirPivot	SimParameters
stirStartingTheta	SimParameters
stirVel	SimParameters
stochRescaleFreq	SimParameters
stochRescaleHeat	SimParameters
stochRescaleOn	SimParameters
stochRescalePeriod	SimParameters
stochRescaleTemp	SimParameters
storeComputeMap	SimParameters
strainRate	SimParameters
strainRate2	SimParameters
surface_tension	SimParameters
surfaceTensionTarget	SimParameters
switchingActive	SimParameters
switchingDist	SimParameters
symmetryFile	SimParameters
symmetryFirstFullStep	SimParameters
symmetryFirstStep	SimParameters
symmetryk	SimParameters
symmetrykfile	SimParameters
symmetryLastFullStep	SimParameters
symmetryLastStep	SimParameters
symmetryMatrixFile	SimParameters
symmetryOn	SimParameters
symmetryScaleForces	SimParameters
tableInterpType	SimParameters
tableMaxDist	SimParameters
tableNumTypes	SimParameters
tableSpacing	SimParameters
tabulatedEnergies	SimParameters
tabulatedEnergiesFile	SimParameters
tclBCArgs	SimParameters
tclBCOn	SimParameters
tclBCScript	SimParameters
tclForcesOn	SimParameters
tclIsThreaded	SimParameters
tCoupleOn	SimParameters
tCoupleTemp	SimParameters
testOn	SimParameters
TMDDiffRMSD	SimParameters
TMDFile	SimParameters
TMDFile2	SimParameters
TMDFinalRMSD	SimParameters
TMDFirstStep	SimParameters
TMDInitialRMSD	SimParameters
TMDk	SimParameters
TMDLastStep	SimParameters
TMDOn	SimParameters
TMDOutputFreq	SimParameters
totalAtoms	SimParameters
traceStartStep	SimParameters
twoAwayX	SimParameters
twoAwayY	SimParameters
twoAwayZ	SimParameters
updateAtomMap	SimParameters
useAntecedent	SimParameters
useAVXTiles	SimParameters
useCkLoop	SimParameters
useCompressedPsf	SimParameters
useConstantArea	SimParameters
useConstantRatio	SimParameters
useCUDAdisable	SimParameters
useCudaGlobal	SimParameters
useCUDANonbondedForceTable	SimParameters
useDeviceMigration	SimParameters
useDPME	SimParameters
useFlexibleCell	SimParameters
useGPUAtomMigration	SimParameters
useGPUNonbondedForceTable	SimParameters
useGroupPressure	SimParameters
usePairlists	SimParameters
usePluginIO	SimParameters
usePMECUDA	SimParameters
usePMEGPU	SimParameters
usePytorchForces	SimParameters
useSettle	SimParameters
vdwForceSwitching	SimParameters
vdwGeometricSigma	SimParameters
vdwscale14	SimParameters
velDcdFilename	SimParameters
velDcdFrequency	SimParameters
verboseTopology	SimParameters
watmodel	SimParameters
wrapAll	SimParameters
wrapNearest	SimParameters
wrapWater	SimParameters
xstFilename	SimParameters
xstFrequency	SimParameters
zeroMomentum	SimParameters
zeroMomentumAlt	SimParameters
~SimParameters()	SimParameters	inline