[gmx-users] g_wham error

[rajat desikan]

Oh lovely...thanks for the quick reply Justin :)...

On Sat, Nov 19, 2011 at 10:57 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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-- 
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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