[gmx-users] Could md rerun regenerate corresponding .edr file??
David van der Spoel
spoel at xray.bmc.uu.se
Mon Aug 1 11:22:50 CEST 2005
On Mon, 2005-08-01 at 11:11 +0530, sunita at chem.iitb.ac.in wrote:
> Dear users,
> I was extending a simulation. By some reasons it crashed. These
> simulations are performed in gromacs version 3.1.4. When I analysed the
> files such as .trr, .tpr and .edr files, I found the number of frames in
> .trr and .edr files are different. The energy file generated from the .edr
> file have 50 less time frames than the corresponding .trr file. I have
> extended many crashed simulations but have never came across such
> situation, in these cases both the files have same number of frames. I am
> saving a frame in every 0.5 ps.
This is not weird, you have probably specified different nstxout and
> In such situation can I regenerate .edr file from the corresponding .trr
> and .tpr file by doing md rerun?
yes, but do set nstenergy correctly
> Thanks for your appreciation.
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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://xray.bmc.uu.se/~spoel
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