PLUMED-NEST

Project ID: plumID:19.058
Source: plumed_sphere.dat
Originally used with PLUMED version: 2.5
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
Activate restart. More details

# This should be the COM of whole molecule
COM
Calculate the center of mass for a group of atoms. More details
 
ATOMS
the list of atoms which are involved the virtual atom's definition
=1-216 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=com

# The difference between the largest and smallest distance
DISTANCES
Calculate the distances between multiple piars of atoms More details
 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=com 
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=1-216 
MIN
calculate the minimum value
={BETA=10} 
MAX
calculate the maximum value
={BETA=.001} 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d1

MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
 ...
    
ARG
the input for this action is the scalar output from one or more other actions
=d1.min
    
STEP0
This keyword appears multiple times as STEP$x$ with x=0,1,2,
=0      
AT0
AT$x$ is equal to the position of the restraint at time STEP$x$
=0.5  
KAPPA0
KAPPA$x$ is equal to the value of the force constants at time STEP$x$
=0.0
    
STEP1
This keyword appears multiple times as STEP$x$ with x=0,1,2,
=20000  
AT1
AT$x$ is equal to the position of the restraint at time STEP$x$
=0.5  
KAPPA1
KAPPA$x$ is equal to the value of the force constants at time STEP$x$
=50000.0
    
LABEL
a label for the action so that its output can be referenced in the input to other actions
=m1
    
VERSE
 Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)
=L
... MOVINGRESTRAINT

The MOVINGRESTRAINT action with label m1 calculates the following quantities:
 Quantity   
 Description  
m1.bias
the instantaneous value of the bias potential
m1.work
the total work performed changing this restraint
m1.force2
the instantaneous value of the squared force due to this bias potential
m1._cntr
one or multiple instances of this quantity can be referenced elsewhere in the input file
m1._work
one or multiple instances of this quantity can be referenced elsewhere in the input file
m1._kappa
one or multiple instances of this quantity can be referenced elsewhere in the input file
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.*,m1 
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
=10
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
=10