PLUMED-NEST

Project ID: plumID:20.022
Source: alanine/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

Click on the labels of the actions for more information on what each action computes

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

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#  This input generates a multicanonical simulation that samples  #
#  the temperature range 300K-1000K in a single simulation        #
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phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
eneThe ENERGY action with label ene calculates the following quantities:
 Quantity   
 Type   
 Description  
ene
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details

ecvThe ECV_MULTITHERMAL action with label ecv calculates the following quantities:
 Quantity   
 Type   
 Description  
ecv.ene
scalar
the value of the argument named ene: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action has hidden defaults. More details ARGthe label of the internal energy of the system=ene TEMP_MAXthe maximum of the temperature range=1000 #TEMP_STEPS=1000
ecv: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action uses the defaults shown here. More details ARGthe label of the internal energy of the system=ene TEMP_MAXthe maximum of the temperature range=1000 #TEMP_STEPS=1000  TEMP=-1
opesThe OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Type   
 Description  
opes.bias
scalar
the instantaneous value of the bias potential: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details ARGthe label of the ECVs that define the expansion=ecv.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=500
opes: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action uses the defaults shown here. More details ARGthe label of the ECVs that define the expansion=ecv.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=500  OBSERVATION_STEPS number of unbiased initial PACE steps to collect statistics for initialization=100 PRINT_STRIDE stride for printing to DELTAFS file, in units of PACE=100

PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=Colvar.data ARGthe labels of the values that you would like to print to the file=phi,psi,ene,opes.*

The PRINT action with label  calculates somethingENDPLUMEDTerminate plumed input. More details

The simulation with OPES well-tempered used for Fig.S1 was taken from the paper https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497

The option TEMP_STEPS=1000 was used to make Fig.S2 of the supplemental material.
Default geometric spacing of the temperature steps was introduced in a later version of the code,
thus to obtain the same simulations of the paper also the keyword NO_GEOM_SPACING should be added.