Project ID: plumID:22.025
Source: p0.026/t0.8580-recross/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
tested onv2.9
tested onmaster
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

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/17576 
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

COORDINATIONNUMBER
Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More details
 ...
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=coord
  
SPECIES
this keyword is used for colvars such as coordination number
=1-17576
  
SWITCH
the switching function that it used in the construction of the contact matrix
={RATIONAL R_0=1.6 D_MAX=2.5}
  
LESS_THAN
calculate the number of variables that are less than a certain target value
={RATIONAL R_0=5 D_MAX=7.5 NN=12}
  
LOWMEM
 this flag does nothing and is present only to ensure back-compatibility

... COORDINATIONNUMBER

COMMITTOR
Does a committor analysis. More details
 ...
  
ARG
the input for this action is the scalar output from one or more other actions
=coord.lessthan
  
STRIDE
 the frequency with which the CVs are analyzed
=1
  
BASIN_LL1
List of lower limits for basin #
=0
  
BASIN_UL1
List of upper limits for basin #
=335
  
BASIN_LL2
List of lower limits for basin #
=335
  
BASIN_UL2
List of upper limits for basin #
=17576
  
NOSTOP
 if true do not stop the simulation when reaching a basin but just keep track of it

  
FILE
the name of the file on which to output the reached basin
=commit
... COMMITTOR

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,coord.lessthan 
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