PLUMED-NEST

Project ID: plumID:19.000
Source: alanine/plumed-metad.dat
Originally used with PLUMED version: 2.6-dev
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

# 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
The TORSION action with label phi calculates a scalar quantitypsi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17

The TORSION action with label psi calculates a scalar quantity
METAD
Used to performed metadynamics on one or more collective variables. More details
 ...
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
  
ARG
the input for this action is the scalar output from one or more other actions
=psi
  
FILE
 a file in which the list of added hills is stored
=Hills.data
  
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0
  
PACE
the frequency for hill addition
=500
  
HEIGHT
the heights of the Gaussian hills
=1.2
  
SIGMA
the widths of the Gaussian hills
=0.35
  
BIASFACTOR
use well tempered metadynamics and use this bias factor
=10.0
  
TTBIASFACTOR
use transition tempered metadynamics with this bias factor
=10.0
  
TRANSITIONWELL0
This keyword appears multiple times as TRANSITIONWELL followed by an integer
=0.8
  
TRANSITIONWELL1
This keyword appears multiple times as TRANSITIONWELL followed by an integer
=2.7
  
GRID_MIN
the lower bounds for the grid
=-pi
  
GRID_MAX
the upper bounds for the grid
=pi
  
GRID_BIN
the number of bins for the grid
=100
  
CALC_RCT
 calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
  
WALKERS_MPI
 Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... METAD

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
metad.rbias
the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct]
metad.rct
the reweighting factor $c(t)$
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,metad.bias,metad.rct

ENDPLUMED
Terminate plumed input. More details