[gmx-users] [Fwd: hbdist]
spoel at xray.bmc.uu.se
Wed Jun 8 19:10:09 CEST 2005
On Wed, 2005-06-08 at 17:34 +0200, David van der Spoel wrote:
> -------- Forwarded Message --------
> From: Christian Schauz <schauz at itt.uni-stuttgart.de>
> To: spoel at gromacs.org
> Subject: hbdist
> Date: Wed, 8 Jun 2005 17:00:03 +0200
> Dear David,
> I try to figure out what the right column in the hbdist.xvg file means because
> it seems to be more than just the number of excisting hydrogen bonds at a
> certain distance. I would be very thankful if you could explain to me what
> the numbers in the right column mean.
> I tried following runs:
> I generated an hbdist file with g_hbond for one mdrun of 5 ps and another one
> of 10 ps. The values in the right column of the hbdist file in the 5 ps run
> were usually higher than those in the 10 ps run - why?
-dist: distance distribution of all hydrogen bonds.
That is old crap probably. The latest g_hbond doesn't print anything
> Thank you very much,
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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