PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/convegence_double_well_1D/WTmetaD_adapt/plumed_WTmetaD_adaptive.dat
Originally used with PLUMED version: 2.4
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

p: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=1,2 
COMPONENTS
 calculate the x, y and z components of the distance separately and store them as label
The DISTANCE action with label p calculates the following quantities:
 Quantity   
 Description  
p.x
the x-component of the vector connecting the two atoms
p.y
the y-component of the vector connecting the two atoms
p.z
the z-component of the vector connecting the two atoms
p.value
the DISTANCE between this pair of atomsff: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=p.x 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(-5*x^2+x^4
The MATHEVAL action with label ff calculates the following quantities:
 Quantity   
 Description  
ff.value
an arbitrary functionbb: 
BIASVALUE
Takes the value of one variable and use it as a bias More details
 
ARG
the input for this action is the scalar output from one or more other actions
=ff

The BIASVALUE action with label bb calculates the following quantities:
 Quantity   
 Description  
bb.bias
the instantaneous value of the bias potential
bb._bias
one or multiple instances of this quantity can be referenced elsewhere in the input file
METAD
Used to performed metadynamics on one or more collective variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=p.x 
SIGMA
the widths of the Gaussian hills
=50 
HEIGHT
the heights of the Gaussian hills
=0.1 
PACE
the frequency for hill addition
=500 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=5 
ADAPTIVE
use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme
=DIFF 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=120 
GRID_MIN
the lower bounds for the grid
=-2.7 
GRID_MAX
the upper bounds for the grid
=2.7 
GRID_BIN
the number of bins for the grid
=500 

#METAD ARG=p.x SIGMA=0.1 HEIGHT=0.01 PACE=500 LABEL=metad 


The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=position 
ARG
the input for this action is the scalar output from one or more other actions
=p.x