[gmx-users] g_hbond -contact option

Erik Marklund erikm at xray.bmc.uu.se
Wed Nov 22 12:10:26 CET 2006

If I'm not mistaken, g_dist deals with the center of mass of the two groups 
chosen, whilst g_hbond -contact is all about the distances of individual 
atoms of the two/one group(s). g_hbond -contact works just like g_hbond, 
except that it ignores the angle criterion for hydrogen bonds. You can also 
provide a second distance using the -r2 option, assuming a two step 
interaction process. I strongly suggest using the latest version of gromacs 
when using g_hbond -contact, since there were a bunch of bugfixes made not 
too long ago.

/Erik Marklund

----- Original Message ----- 
From: "andrea carotti" <andcar at chimfarm.unipg.it>
To: <gmx-users at gromacs.org>
Sent: Wednesday, November 22, 2006 10:46 AM
Subject: [gmx-users] g_hbond -contact option

> Hi all,
> I have found this interesting option in g_hbond, and I would like to
> know something more about it. How does it work? Which is the difference
> with other tools like g_dist?
> Thanks to all
> Andrea
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