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 onv2.9
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. 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. More details
ARG
the input for this action is the scalar output from one or more other actions
=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. 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 input for this action is the scalar output from one or more other actions

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