[gmx-users] eneconv error

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 31 08:25:17 CET 2007

chetana baliga wrote:
> Dear users,
> I am getting extra frames upon concatenating my edr files. I am using
> a time step of 0.5 ps . Each edr file , of 2 ns, has exactly 4000
> frames, but upon concatenating files of total of 10 ns, I am getting
> 20004 frames. But, my xtc files upon concatenation give me the
> required number of frames !! [i.e., 20000 in this case!] I am unable
> to figure out how this could be occuring.
> Thanks for any help in advance 

I'm afraid this is a problem in eneconv. You are getting double frames. 
It could indeed have to do with single precision problems when comparing 
times as Chris suggested. There already is a bugzilla for this I think.
> Regards,
> Chetana.
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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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