Project ID: plumID:21.006
Source: ala2-multithermal_multiumbrella/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++# # # # This input generates a multicanonical and multiumbrella simulation that # # samples both along the phi angle and in the temperature range 300K-1000K # # # #++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#
phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 psi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 ene:the four atoms involved in the torsional angleENERGYCalculate the total potential energy of the simulation box. More details
mt:ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=1000the maximum of the temperature rangeTEMP_STEPS=4 mu:the number of steps in temperatureECV_UMBRELLAS_LINETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More detailsARG=phithe input for this action is the scalar output from one or more other actionsCV_MIN=-pithe minimum of the CV range to be exploredCV_MAX=pithe maximum of the CV range to be exploredSIGMA=0.15sigma of the umbrella GaussiansBARRIER=50 opes:a guess of the free energy barrier to be overcome (better to stay higher than lower)OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=mt.*,muthe label of the ECVs that define the expansionPACE=500how often the bias is updatedFILE=DeltaFs.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)STATE_WFILE=State.datawrite to this file the Delta F estimates and all the info needed to RESTART the simulationPrint quantities to a file. More detailsFMT=%gthe format that should be used to output real numbersSTRIDE=500the frequency with which the quantities of interest should be outputFILE=Colvar.datathe name of the file on which to output these quantitiesARG=phi,psi,ene,opes.biasthe input for this action is the scalar output from one or more other actionsENDPLUMEDThe total number fo DeltaFs to be estimated is 43x4=172 . The resulting trajectory can be reweighted at any temperature in the range.Terminate plumed input. More details