Project ID: plumID:22.041
Source: ala2/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 onv2.8
tested onmaster
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.

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

ecv:
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 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.ene
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
=phi,psi,ene,opes.bias
ENDPLUMED
Terminate plumed input. More details
PLUMED input equivalent to what done in OPES-ala2.ipynb This cannot be used with openmm-plumed, because ENERGY is not supported It is provided only for reference