[gmx-users] g_sas and g_hbond
spoel at xray.bmc.uu.se
Mon Oct 18 19:20:32 CEST 2004
On Mon, 2004-10-18 at 18:28, Marc Vogt wrote:
> Will do, thanks. Any ideas on why g_hbond is reporting constant
> values of hbonds (with some fluctuation) for Protein-Protein hbonds?
> I could see that being okay if I was choosing all hbonds since
> protein-protein hbonds would be replaced by protein-solvent hbonds
> over time. But the protein-protein ones clearly drop in my
By the way, I don't recall whether it was you who asked about hbonds,
but I've hacking the g_hbond code quite extensively, including
autocorrelation. I hope to have a working version soon, but I have to be
sure that it's correct before I commit the code to CVS.
> > I have just implemented it for the next release.
> > If you want it now, get the code from CVS.
> > Berk.
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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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