[gmx-users] warning message while using eneconv

[David van der Spoel]

sunita at chem.iitb.ac.in wrote:
>>sunita at chem.iitb.ac.in wrote:
>>
>>>Dear David,
>>>
>>>Thanks for your reply.
>>>pls suggest how to get rid of these warning messages.
>>>I do not find where is the mistake.
>>>
>>>Thank you very much.
>>>sunita
>>>
>>
>>could it be that you have done more than two billion time steps? in that
>>case the step counter overflows and becomes negative.
> 
> 
> Thanks a lot. It must be the reasons as you said the time steps are more
> than two billions. Even for the time step of more than 0.2 billions I am
> getting the same warning messages. I write energies at every 0.5 ps.
> 
> Probably thats why for smaller time steps there was no problem.
> One way I can see is to make fragments less than 0.2 billion steps. But it
> seems cumbersome to me for analysing many fragments of .edr files.
> 
> Is there anything wrong if I ignore the warning messages and take final
> 600ns concatinated file for analysis or there is other way to solve it.
> 
> Thank you very much David.
> Regards,
> Sunita
> 
If the xvg file looks fine, then I see no reason why it shouldn't be 
correct.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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