[gmx-users] g_wham error
rajatdesikan at gmail.com
Sat Nov 19 18:25:48 CET 2011
I am a new gromacs user. I just completed Justin's umbrella sampling
tutorial. I am doing a PMF calculation between 2 methane molecules in
water. The simulation has run fine till the g_wham step. My command is
-- g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000
I get a warning:
WARNING, no data point in bin 2 (z=0.366256) !
You may not get a reasonable profile. Check your histograms!
and my histogram contains a single peak.
I have pulled my other methane 1 nm away from the first methane. I have 15
sampling windows (0.05 nm apart till 5nm and then 1 nm apart)...can you
please tell me how to correct this?
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore
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