[gmx-users] analyse hbnum.xvg
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jul 9 23:49:39 CEST 2009
Ragnarok sdf wrote:
> Hi can I obtain the mean number of hydrogen bonds plus an error
> estimate from the hbnum.xvg. I have tried using g_analyze for this,
> but the values I got for the mean are not as near as what I would have
> expected. Could it be that g_analyze is reading the wrong column. If
> that is the case, what would be the best way to do this kind of
That should work fine. First determine the time after which the system
is equilibrated, the g_analyze -f hbnum -b time -ee
> Thank you in advance
> Fabrício Bracht
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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