PLUMED-NEST

Project ID: plumID:19.068
Source: model/static-model/plumed.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

# 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

p: 
POSITION
Calculate the components of the position of an atom. More details
 
ATOM
the atom number
=1

The POSITION action with label p calculates the following quantities:
 Quantity   
 Description  
p.x
the x-component of the atom position
p.y
the y-component of the atom position
p.z
the z-component of the atom position
EXTERNAL
Calculate a restraint that is defined on a grid that is read during start up More details
 ...
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=external 
  
ARG
the input for this action is the scalar output from one or more other actions
=p.x 
  
FILE
the name of the file containing the external potential
=modelFES.grid 
  
SCALE
 a factor that multiplies the external potential, useful to invert free energies
=-0.9
... EXTERNAL

The EXTERNAL action with label external calculates the following quantities:
 Quantity   
 Description  
external.bias
the instantaneous value of the bias potential
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
=p.x,p.y,external

ENDPLUMED
Terminate plumed input. More details


0-run: