PLUMED-NEST

Project ID: plumID:24.000
Source: scripts/LAMMPS/plumed_LAMMPS/plumed.driver.dat
Originally used with PLUMED version: 2.8.1
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

#RESTART
UNITS
This command sets the internal units for the code. More details
 
LENGTH
the units of lengths
=A

The UNITS action with label  calculates somethingH: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1,2,3

The GROUP action with label H calculates somethingN: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=4,5,6

The GROUP action with label N calculates somethingLi: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=7,8,9

The GROUP action with label Li calculates somethingghosta: 
FIXEDATOM
Add a virtual atom in a fixed position. More details
 
AT
coordinates of the virtual atom
=0,0,15

The FIXEDATOM action with label ghosta calculates somethingdis_GH: 
ZDISTANCES
Calculate the z components of the vectors connecting one or many pairs of atoms. More details
 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=ghosta 
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=H 
MAX
calculate the maximum value
={BETA=0.5}
The ZDISTANCES action with label dis_GH calculates somethinguwall1: 
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
=dis_GH.max 
AT
the positions of the wall
=12.0 
KAPPA
the force constant for the wall
=2000.0 
EXP
 the powers for the walls
=2
The UPPER_WALLS action with label uwall1 calculates somethingdis_GN: 
ZDISTANCES
Calculate the z components of the vectors connecting one or many pairs of atoms. More details
 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=ghosta 
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=N 
MAX
calculate the maximum value
={BETA=0.5}
The ZDISTANCES action with label dis_GN calculates somethinguwall2: 
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
=dis_GN.max 
AT
the positions of the wall
=12.0 
KAPPA
the force constant for the wall
=2000.0 
EXP
 the powers for the walls
=2

The UPPER_WALLS action with label uwall2 calculates something
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
FILE
the name of the file on which to output these quantities
=COLVAR 
STRIDE
 the frequency with which the quantities of interest should be output
=1000
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
=4000