PLUMED-NEST

Project ID: plumID:21.020
Source: hbr/hlda/1/plumed.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 
TIME
the units of time
=fs

d1: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=10,11 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d1 calculates a scalar quantityd2: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,1  
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d2 calculates a scalar quantityd3: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=10,2  
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d3 calculates a scalar quantityd4: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,2  
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d4 calculates a scalar quantityd5: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=10,1  
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d5 calculates a scalar quantityd6: 
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   
NOPBC
 ignore the periodic boundary conditions when calculating distances

The DISTANCE action with label d6 calculates a scalar quantityuwall: 
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
=d1,d2,d3,d4,d5,d6 
AT
the positions of the wall
=3.0,3.0,3.0,3.0,3.0,3.0 
KAPPA
the force constant for the wall
=100,100,100,100,100,100

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
=d1,d2,d3,d4,d5,d6 
STRIDE
 the frequency with which the quantities of interest should be output
=20 
FILE
the name of the file on which to output these quantities
=colvar