Hello, I have done umbrella sampling for 10ns on 23 windows and g_wham program shows converged histograms and PMF curve. I used the following g_wham command,
g_wham -it tpr-files.dat -if pullf-files.dat -unit kCal -o profile.xvg -hist histo.xvg -b 1000 -e 10000 I considered first 1ns simulation as equilibration. when I change the -b from 1000 to 1500, 2000... I can still get converged PMF curve but the PMF convergence is achieved at different places, for eg, when I increase -b the PMF converges at -18, -17, -16. and g_wham do not show any warning for poor sampling. Is there any problem with the sampling windows when I increase the -b? or simply we can select the PMF curve as obtained wtih "-b 1000"? Regards, Vijay.
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