PLUMED-NEST

Project ID: plumID:23.044
Source: plumed_files/reweight_md.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

theta: 
READ
Read quantities from a colvar file. More details
 
FILE
the name of the file from which to read these quantities
=../input_files/angles.dat 
VALUES
the values to read from the file
=theta 
IGNORE_TIME
 ignore the time in the colvar file
The READ action with label theta calculates the following quantities:
 Quantity   
 Description  
theta.value
something calculated by READphi: 
READ
Read quantities from a colvar file. More details
 
FILE
the name of the file from which to read these quantities
=../input_files/angles.dat 
VALUES
the values to read from the file
=phi 
IGNORE_TIME
 ignore the time in the colvar file
The READ action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
something calculated by READhh: 
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
 
ARG
the quantity that is being averaged
=phi,theta 
GRID_MIN
 the lower bounds for the grid
=-pi,0 
GRID_MAX
 the upper bounds for the grid
=pi,pi 
GRID_BIN
the number of bins for the grid
=100,100 
BANDWIDTH
the bandwidths for kernel density esimtation
=0.05,0.05 
KERNEL
 the kernel function you are using
=GAUSSIAN
The HISTOGRAM action with label hh calculates somethingff: 
CONVERT_TO_FES
Convert a histogram to a free energy surface. More details
 
GRID
the histogram that you would like to convert into a free energy surface (old syntax)
=hh 
TEMP
the temperature at which you are operating
=298
The CONVERT_TO_FES action with label ff calculates something
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
 
GRID
the grid you would like to print (can also use ARG for specifying what is being printed)
=ff 
FILE
 the file on which to write the grid
=fes_2d.dat 
The DUMPGRID action with label  calculates something
ENDPLUMED
Terminate plumed input. More details