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

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
# vim:ft=plumed
Enables 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:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15 psi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

mt:
ECV_MULTITHERMAL
Expand a simulation to sample multiple temperatures simultaneously. More details
ARG
the label of the internal energy of the system
=ene
TEMP_MAX
the maximum of the temperature range
=1000
TEMP_STEPS
the number of steps in temperature
=4 mu:
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 opes:
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
=mt.*,mu
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
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
The total number fo DeltaFs to be estimated is 43x4=172 . The resulting trajectory can be reweighted at any temperature in the range.