PLUMED-NEST-TEST-SITE

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

RESTARTActivate restart. More details

# This should be the COM of whole molecule
The RESTART action with label  calculates somethingCOMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-216 LABELa 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
The COM action with label com calculates somethingDISTANCESCalculate the distances between multiple piars of atoms More details GROUPACalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=com GROUPBCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=1-216 MINcalculate the minimum value={BETA=10} MAXcalculate the maximum value={BETA=.001} LABELa label for the action so that its output can be referenced in the input to other actions=d1

The DISTANCES action with label d1 calculates the following quantities:
 Quantity   
 Description  
d1.min
the minimum colvar
d1.max
the maximum colvar
d1.value
the DISTANCES between the each pair of atoms that were specifiedMOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details ...
    ARGthe labels of the scalars on which the bias will act=d1.min
    STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0      AT0ATx is equal to the position of the restraint at time STEPx=0.5  KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=0.0
    STEP1This keyword appears multiple times as STEPx with x=0,1,2,=20000  AT1ATx is equal to the position of the restraint at time STEPx=0.5  KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=50000.0
    LABELa 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 filePRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1.*,m1.* FILEthe name of the file on which to output these quantities=colvar STRIDE the frequency with which the quantities of interest should be output=10
FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=10