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.
http://bugzilla.gromacs.org/show_bug.cgi?id=115
Regards,
Chetana.
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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
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