[gmx-users] eneconv / g_energy troubles
David van der Spoel
spoel at xray.bmc.uu.se
Mon May 17 11:25:07 CEST 2004
> For some reason it thinks it has almost twice as many timesteps, and the
> average is therefore more or less half the expected value (should have
> been the same temperature!). I tried eneconv with manually given start and
> end values as well, but that didn't make any difference. Analysis of the
> ener.edr parts did give the correct results (but without giving rmsd
> values). Also, as far as I can see by taking a quick look with gmxdump,
> the fixed.edr file didn't seem to be corrupted.
> I hope someone has any clues on how to make this work again so I will get
> my statistics on my whole run right.
tricky business. the equations for combining averages are quite
complicated and maybe not entirely correctly derived and/or implemented.
Of course you can run g_analyze on your energy.xvg file and it will give
you the correct average.
> Greetings, Pim
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
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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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