PLUMED-NEST

Project ID: plumID:24.002
Source: MTD_ligand_design/MeDMDBMA/plumed.dat
Originally used with PLUMED version: 2.9
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

UNITS
This command sets the internal units for the code. More details
 
LENGTH
the units of lengths
=A 
ENERGY
the units of energy
=kcal/mol 
TIME
the units of time
=fs
The UNITS action with label  calculates somethingphi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1,6,5,7 
The TORSION action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
the TORSION involving these atomspsi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=6,5,7,2 
The TORSION action with label psi calculates the following quantities:
 Quantity   
 Description  
psi.value
the TORSION involving these atomsmetad: 
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
=phi,psi 
SIGMA
the widths of the Gaussian hills
=0.1,0.1 
HEIGHT
the heights of the Gaussian hills
=0.12 
PACE
the frequency for hill addition
=1000 
   
GRID_MIN
the lower bounds for the grid
=-pi,-pi
   
GRID_MAX
the upper bounds for the grid
=pi,pi
   
GRID_BIN
the number of bins for the grid
=360,360
   
FILE
 a file in which the list of added hills is stored
=HILLS
... 

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.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
=phi,psi,metad.bias 
STRIDE
 the frequency with which the quantities of interest should be output
=200 
FILE
the name of the file on which to output these quantities
=COLVAR