PLUMED-NEST

Project ID: plumID:21.006
Source: ala2-multiumbrella-phi/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=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

#+++++++++++++++++++++++++++++++++++++++++++++++++++#
#                                                   #
#  This input generates a multiumbrella simulation  #
#  that samples along the phi collective variable   #
#                                                   #
#+++++++++++++++++++++++++++++++++++++++++++++++++++#

phi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15
The TORSION action with label phi calculates a scalar quantitypsi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17
The TORSION action with label psi calculates a scalar quantityene: 
ENERGY
Calculate the total potential energy of the simulation box. More details

ecv: 
ECV_UMBRELLAS_LINE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi 
CV_MIN
the minimum of the CV range to be explored
=-pi 
CV_MAX
the maximum of the CV range to be explored
=pi 
SIGMA
sigma of the umbrella Gaussians
=0.15 
BARRIER
a guess of the free energy barrier to be overcome (better to stay higher than lower)
=50
The ECV_UMBRELLAS_LINE action with label ecv calculates a scalar quantityopes: 
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details
 
ARG
the label of the ECVs that define the expansion
=ecv 
PACE
how often the bias is updated
=500 
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 
STATE_WFILE
write to this file the Delta F estimates and all the info needed to RESTART the simulation
=State.data

The OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
FMT
the format that should be used to output real numbers
=%g 
STRIDE
 the frequency with which the quantities of interest should be output
=500 
FILE
the name of the file on which to output these quantities
=Colvar.data 
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,ene,opes.bias

ENDPLUMED
Terminate plumed input. More details


This choice of SIGMA will generate 43 umbrellas.