PLUMED-NEST

Project ID: plumID:19.055
Source: metenkephalin/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

d1: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=1,60
The DISTANCE action with label d1 calculates a scalar quantityd2: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=15,50
The DISTANCE action with label d2 calculates a scalar quantityd3: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=68,50
The DISTANCE action with label d3 calculates a scalar quantity
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
=d1,d2,d3 
SIGMA
the widths of the Gaussian hills
=0.02,0.02,0.02 
HEIGHT
the heights of the Gaussian hills
=3 
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
=d1,d2,d3,restraint.bias 
STRIDE
 the frequency with which the quantities of interest should be output
=10 
FILE
the name of the file on which to output these quantities
=colvar