[gmx-users] g_hbond gromacs 3.2
Ilya Chorny
ichorny at maxwell.compbio.ucsf.edu
Tue Feb 24 00:41:01 CET 2004
Hi david,
I have a couple questions about g_hbond. I noticed an Oct 2003 post
where you mention completely rewriting g_hbond.
Is the second column in the -ac output a fit to the first column?
Also I noticed that when I use -noda and reduce the -r value to .25 it
doesn't work.
It gives me the same output as if I didn't use the -noda option. I then
compared my results using g_hbond_3.1.4 (r .25) and g_hbond (r .35) and
got
very different results. The version 3.2 C(t) decays slower. My system is
a solute in a box of solvent molecules. Since I can't use the -noda
option I can't make a direct
comparison. Any help would be greatly appreciated.
Thanks
Ilya
3.1.4 g_hbond -r .25 -shell 1.0 -ac
3.2 g_hbond -r.35 -shell 1.0 -ac
------------------------------------------------------------------------
----------------------
Dr. Ilya Chorny Department of
Pharmaceutical Chemistry
DOE/SLOAN Postdoctoral Researcher University of California, San
Francisco
Tel: (415)-476-6875 600 16th st
Fax: (415)502-4222 San Francisco, CA
94107
Cell: (408)887-8496
Email: ichorny at maxwell.ucsf.edu
------------------------------------------------------------------------
----------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20040224/7e3bdac1/attachment.html>
More information about the gromacs.org_gmx-users
mailing list