rajat desikan wrote:
Hi
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?
With 15 windows, you should have 15 histograms. Plot with:
xmgrace -nxy histo.xvg
It will show you where the lack of sampling is.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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