[gmx-users] g_sas and g_hbond
mvogt at es.chem.umass.edu
Mon Oct 18 19:38:56 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
> > trajectory.
Yes, unfolding. I'd be glad to "test" the h_bond code you have
until it goes to CVS if you don't mind.
> 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.
> > thanks,
> > Marc
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