[gmx-users] problem with g_hbond from 3.3RC2?
lindahl at sbc.su.se
Sat Sep 24 00:28:22 CEST 2005
If the same files produce nice results in 3.2.1, my guess would be
"bug" - g_hbond hasn't changed a lot.
We'll try to have a look at it, but just in case we can't repeat the
issue it always helps with a bugzilla entries and attached files that
exhibit the problem :-)
On Sep 23, 2005, at 11:07 PM, 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?
> Jonathan Moore, Ph.D.
> Research and Engineering Sciences - New Products
> Core R&D
> The Dow Chemical Company
> 1702 Building, Office 4E
> Midland, MI 48674 USA
> Phone: (989) 636-9765
> Fax: (989) 636-4019
> E Mail: jmoore2 at dow.com
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