PLUMED-NEST

Project ID: plumID:19.055
Source: AceProProProNH2/plumed.dat
Originally used with PLUMED version: 2.5.0
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

TORSION
Calculate a torsional angle. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=angle1 
ATOMS
the four atoms involved in the torsional angle
=1,5,7,17
The TORSION action with label angle1 calculates a scalar quantity
TORSION
Calculate a torsional angle. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=angle2 
ATOMS
the four atoms involved in the torsional angle
=17,19,21,31
The TORSION action with label angle2 calculates a scalar quantity
TORSION
Calculate a torsional angle. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=angle3 
ATOMS
the four atoms involved in the torsional angle
=31,33,35,45
The TORSION action with label angle3 calculates a scalar quantity
MATHEVAL
An alias to the 
ef CUSTOM function. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sc1 
ARG
the input to this function
=angle1 
VAR
the names to give each of the arguments in the function
=a1 
FUNC
the function you wish to evaluate
=cos(a1/2.0 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
MATHEVAL
An alias to the 
ef CUSTOM function. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sc2 
ARG
the input to this function
=angle2 
VAR
the names to give each of the arguments in the function
=a2 
FUNC
the function you wish to evaluate
=cos(a2/2.0 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
MATHEVAL
An alias to the 
ef CUSTOM function. More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sc3 
ARG
the input to this function
=angle3 
VAR
the names to give each of the arguments in the function
=a3 
FUNC
the function you wish to evaluate
=cos(a3/2.0 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
COMBINE
Calculate a polynomial combination of a set of other variables. More details
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sc  
ARG
the input to this function
=sc1,sc2,sc3 
POWERS
 the powers to which you are raising each of the arguments in your function
=2,2,2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
METAD
Used to performed metadynamics on one or more collective variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=sc 
SIGMA
the widths of the Gaussian hills
=0.1 
HEIGHT
the heights of the Gaussian hills
=4 
PACE
the frequency for hill addition
=1 
WALKERS_MPI
 Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
 
FLYING_GAUSSIAN
 Switch on flying Gaussian method, must be used with WALKERS_MPI
 
FILE
 a file in which the list of added hills is stored
=HILLS 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=restraint
The METAD action with label restraint calculates the following quantities:
 Quantity   
 Description  
restraint.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=sc,restraint.bias 
STRIDE
 the frequency with which the quantities of interest should be output
=100 
FILE
the name of the file on which to output these quantities
=COLVAR