Project ID: plumID:19.050
Source: plumed_histogram.dat
Originally used with PLUMED version: not specified
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# These first two commands instruct plumed to read in the quantities for each
# trajectory frame that were computed using the previous input file
cv: READ FILE=COLVAR-reweight VALUES=cont2.* IGNORE_TIME
w: READ FILE=COLVAR-reweight VALUES=bias IGNORE_TIME
# This command computes the reweighting factors for each of the frames in the
# trajectory from the simulation bias for that frame.  These reweighting factors
# are the exponential terms in the expression above.
aa: REWEIGHT_BIAS ARG=w TEMP=325
# This command constructs the weighted histogram that appears inside the
# logarithm in the equation above
hh: HISTOGRAM ...
  ARG=cv.dist1  GRID_MIN=0  GRID_MAX=6.5  GRID_BIN=650
  BANDWIDTH=0.02  LOGWEIGHTS=aa
...
# This first of these two commands takes the logarithm of the weighted
# histogram, while the second outputs the final free energy surface to a file.
ff: CONVERT_TO_FES GRID=hh TEMP=325
DUMPGRID GRID=ff FILE=FES-reweight.dat