[gmx-users] problem with g_hbond from 3.3RC2?

[Erik Lindahl]

Hi Jonathan,

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 :-)

Cheers,

Erik


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?
>
> Thanks,
> Jonathan
>
> ____________________________
> 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
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> E Mail: jmoore2 at dow.com
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