Project ID: plumID:22.003
Source: ala2/explore/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.

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
opes:
OPES_METAD_EXPLORE
On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. This action has hidden defaults. More details
...
ARG
the labels of the scalars on which the bias will act
=phi,psi
PACE
the frequency for kernel deposition
=500
BARRIER
the free energy barrier to be overcome
=30
NLIST
use neighbor list for kernels summation, faster but experimental
STATE_WFILE
write to this file the compressed kernels and all the info needed to RESTART the simulation
=STATE
STATE_WSTRIDE
number of MD steps between writing the STATE_WFILE
=500*100
STORE_STATES
append to STATE_WFILE instead of ovewriting it each time
...

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
=phi,psi,opes
ENDPLUMED
Terminate plumed input. More details
run with: ../queue_gromacs.sh