PLUMED-NEST

Project ID: plumID:22.025
Source: t0.700/p0.14000-smd/plumed2.inp
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

UNITS
This command sets the internal units for the code. More details
 
NATURAL
 use natural units

VOLUME
Calculate the volume of the simulation box. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=vol
The VOLUME action with label vol calculates a scalar quantity
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=vol 
FUNC
the function you wish to evaluate
=x/4096 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=molvol

MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
 ...
  
ARG
the input for this action is the scalar output from one or more other actions
=molvol
  
STEP0
This keyword appears multiple times as STEP$x$ with x=0,1,2,
=0       
AT0
AT$x$ is equal to the position of the restraint at time STEP$x$
=1.40 
KAPPA0
KAPPA$x$ is equal to the value of the force constants at time STEP$x$
=1e5
  
STEP1
This keyword appears multiple times as STEP$x$ with x=0,1,2,
=2000000 
AT1
AT$x$ is equal to the position of the restraint at time STEP$x$
=1.60 
KAPPA1
KAPPA$x$ is equal to the value of the force constants at time STEP$x$
=1e5
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=res
... MOVINGRESTRAINT

The MOVINGRESTRAINT action with label res calculates the following quantities:
 Quantity   
 Description  
res.bias
the instantaneous value of the bias potential
res.work
the total work performed changing this restraint
res.force2
the instantaneous value of the squared force due to this bias potential
res._cntr
one or multiple instances of this quantity can be referenced elsewhere in the input file
res._work
one or multiple instances of this quantity can be referenced elsewhere in the input file
res._kappa
one or multiple instances of this quantity can be referenced elsewhere in the input file
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
 
STRIDE
the frequency with which all the open files should be flushed
=2000
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=molvol,res.work 
STRIDE
 the frequency with which the quantities of interest should be output
=200 
FILE
the name of the file on which to output these quantities
=colvar