[gmx-users] warning message while using eneconv
David van der Spoel
spoel at xray.bmc.uu.se
Fri Dec 29 14:56:41 CET 2006
sunita at chem.iitb.ac.in wrote:
>>sunita at chem.iitb.ac.in wrote:
>>>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.
>>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.
If the xvg file looks fine, then I see no reason why it shouldn't be
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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