Project ID: plumID:19.068
Source: ala2/plumed-opes.dat
Originally used with PLUMED version: 2.7
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.

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
On-the-fly probability enhanced sampling with metadynamics-like target distribution. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi
FILE
a file in which the list of all deposited kernels is stored
=Kernels.data
TEMP
temperature
=300.0
PACE
the frequency for kernel deposition
=500
SIGMA
the initial widths of the kernels
=0.15,0.15
BARRIER
the free energy barrier to be overcome
=50
BIASFACTOR
the gamma bias factor used for the well-tempered target distribution
=10
STATE_WFILE
write to this file the compressed kernels and all the info needed to RESTART the simulation
=State.data
STATE_WSTRIDE
number of MD steps between writing the STATE_WFILE
=10000
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.data
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,opes
ENDPLUMED
Terminate plumed input. More details
A slightly better performing result can be obtained with the following simpler input: opes: OPES_METAD ARG=phi,psi PACE=50 BARRIER=50 NLIST but it was not used, to have a more fair comparison with standard metadynamics ala2 simulations. (if not set, SIGMA is chosen adaptively, similarly to METAD ADAPTIVE=DIFF)