PLUMED-NEST

Project ID: plumID:19.041
Source: DSKG_TIO/plumed.dat
Originally used with PLUMED version: 2.4.0-dev
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
ENERGYCalculate the total potential energy of the simulation box. More details LABELa label for the action so that its output can be referenced in the input to other actions=energyThe ENERGY action with label energy calculates the following quantities:
 Quantity   
 Type   
 Description  
energy
scalar
the internal energy

COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-103 LABELa label for the action so that its output can be referenced in the input to other actions=cThe COM action with label c calculates the following quantities:
 Quantity   
 Type   
 Description  
c
atoms
virtual atom calculated by COM action

DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=125,c LABELa label for the action so that its output can be referenced in the input to other actions=dThe DISTANCE action with label d calculates the following quantities:
 Quantity   
 Type   
 Description  
d.x
scalar
the x-component of the vector connecting the two atoms
d.y
scalar
the y-component of the vector connecting the two atoms
d.z
scalar
the z-component of the vector connecting the two atoms COMPONENTS calculate the x, y and z components of the distance separately and store them as label NOPBC ignore the periodic boundary conditions when calculating distances

UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d.z ATthe positions of the wall=2.2 KAPPAthe force constant for the wall=1000000 LABELa label for the action so that its output can be referenced in the input to other actions=uwallThe UPPER_WALLS action with label uwall calculates the following quantities:
 Quantity   
 Type   
 Description  
uwall.bias
scalar
the instantaneous value of the bias potential
uwall.force2
scalar
the instantaneous value of the squared force due to this bias potential  

METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=d.z SIGMAthe widths of the Gaussian hills=0.018 FILE a file in which the list of added hills is stored=HILLS_MTD HEIGHTthe heights of the Gaussian hills=2.0 PACEthe frequency for hill addition=1000 BIASFACTORuse well tempered metadynamics and use this bias factor=12 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0 LABELa label for the action so that its output can be referenced in the input to other actions=cvThe METAD action with label cv calculates the following quantities:
 Quantity   
 Type   
 Description  
cv.bias
scalar
the instantaneous value of the bias potential
GRID_MINthe lower bounds for the grid=-2.5
GRID_MAXthe upper bounds for the grid=2.5
WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... METAD


PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=250 FILEthe name of the file on which to output these quantities=COLVAR