PLUMED-NEST

Project ID: plumID:21.020
Source: droplet/smd/plumed1.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
 
LENGTH
the units of lengths
=A

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
=1-512
  
SWITCH
the switching function that it used in the construction of the contact matrix
={RATIONAL R_0=5.0 D_MAX=10.0}
  
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=5.0 D_MAX=5.5}
  
LOWMEM
 this flag does nothing and is present only to ensure back-compatibility
... COORDINATIONNUMBER

RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
 
ARG
the arguments on which the bias is acting
=coord.morethan 
AT
the position of the restraint
=0.0 
KAPPA
 specifies that the restraint is harmonic and what the values of the force constants on each of the variables are
=1.0 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=res

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
=200000
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=coord.morethan 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FILE
the name of the file on which to output these quantities
=colvar