[gmx-users] problem with g_hbond from 3.3RC2?
spoel at xray.bmc.uu.se
Sat Sep 24 09:43:53 CEST 2005
On Fri, 2005-09-23 at 17:07 -0400, Moore, Jonathan (J) wrote:
> I'm trying to use g_hbond from v. 3.3RC2 with the -num option. It seems to run fine but does not produce output for any case that I've tried (i.e. the hbnum.xvg file is not written). g_hbond 3.2.1 works fine except that I have too many atoms to run it without doing it in smaller chunks. I'm trying to avoid doing that. Does this sound like a bug or something gone wrong in compilation?
I noticed this the other day. Please make a bugzilla entry and I'll fix
it before 3.3 final. Thanks for reporting this.
> Jonathan Moore, Ph.D.
> Research and Engineering Sciences - New Products
> Core R&D
> The Dow Chemical Company
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> E Mail: jmoore2 at dow.com
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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
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