Project ID: plumID:22.003
Source: ala4/combined_multiT-psi/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 onv2.10
tested onmaster
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.

phi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15 phi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=15,17,19,25 phi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=25,27,29,35 psi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 psi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=17,19,25,27 psi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=27,29,35,37 ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

ecv_mt:
ECV_MULTITHERMAL
Expand a simulation to sample multiple temperatures simultaneously. This action has hidden defaults. More details
ARG
the label of the internal energy of the system
=ene
TEMP_MAX
the maximum of the temperature range
=1000
ecv_um:
ECV_UMBRELLAS_FILE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. This action has hidden defaults. More details
ARG
the labels of the scalar values that are input to this action
=psi1,psi2,psi3
FILE
the name of the file containing the umbrellas
=UMBRELLAS
opes:
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details
ARG
the label of the ECVs that define the expansion
=(ecv_
PACE
how often the bias is updated
=500

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
ARG
the labels of the values that you would like to print to the file

ENDPLUMED
Terminate plumed input. More details
the UMBRELLAS file is obtained from ../explore/0/bck.0.KERNELS.0 0-run: first 2 ns -> 487 compressed kernels 1-run: first 20 ns -> 2294 compressed kernels