Dear all,
I am trying to do umbrella sampling. For the same I generate 7 windows with positional restrain (increase in separation from 1.8 to 1.2A). Now I am trying to generate the PMF for the same using WHAM algorithm. I use the following command for the same:
wham 1.8 1.2 7 0.01 300 0 meta.dat result.dat
# wham 1.8 1.2 7 0.01 300 0 meta.dat result.dat
#Number of windows = 7
# Correl time is too big for dis7.dat:
# You have 0 points, correl time 0.001000
# Bootstrap error analysis will crash
Error reading time series file dis7.dat
No data points within histogram bounds [1.800000, 1.200000]
You need to either change the bounds of your histogram or remove this file from the metadata file.
How to solve this problem? In each file the value of RC is printed after 25 steps (time step 0.001ps). The meta.dat file is as follows:
dis7.dat 1.8 0.609725372 0.001
dis5.dat 1.7 0.609725372 0.001
dis3.adt 1.6 0.609725372 0.001
dis1.dat 1.5 0.609725372 0.001
dis2.dat 1.4 0.609725372 0.001
dis4.dat 1.3 0.609725372 0.001
dis6.dat 1.2 0.609725372 0.001
With best regards
Sindrila
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Received on Wed Jul 03 2013 - 04:00:03 PDT
