Project ID: plumID:22.041
Source: dw/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.

UNITS
This command sets the internal units for the code. More details
NATURAL
use natural units

ene:
ENERGY
Calculate the total potential energy of the simulation box. More details
p:
POSITION
Calculate the components of the position of an atom. More details
ATOM
the atom number
=1
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
=5
TEMP_STEPS
the number of steps in temperature
=6 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
=100
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
=100
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
=p.x,p.y,ene,opes.bias
ENDPLUMED
Terminate plumed input. More details
PLUMED input equivalent to what done in OPES-dw.ipynb This cannot be used with openmm-plumed, because ENERGY is not supported It is provided only for reference