PLUMED-NEST

Project ID: plumID:21.020
Source: dimer/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
 
NATURAL
 use natural units

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 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=dist

The DISTANCE action with label dist calculates a scalar quantity
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=dist 
AT
the positions of the wall
=7.0 
KAPPA
the force constant for the wall
=1.0 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=walls

RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
 
ARG
the arguments on which the bias is acting
=dist 
AT
the position of the restraint
=0.8 
KAPPA
 specifies that the restraint is harmonic and what the values of the force constants on each of the variables are
=1000.0 
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
=10000
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=dist 
STRIDE
 the frequency with which the quantities of interest should be output
=50 
FILE
the name of the file on which to output these quantities
=colvar