[gmx-users] g_hbond question

[Daniela S. Mueller]

try g_hbond -g!

daniela


On Wed, 2006-03-22 at 06:15 -0600, Moore, Jonathan (J) wrote:
> Daniela,
> 
> Thanks for that tip.  It looks like that won't help me, though, because I
> can't get it to write out the log file.
> 
> 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 
> Fax: (989) 636-4019
> E Mail: jmoore2 at dow.com
> 
> 
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Daniela S. Mueller
> Sent: Wednesday, March 22, 2006 12:23 AM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] g_hbond question
> 
> 
> hi jonathan, 
> 
> the actually occuring hydrogen bonds are listed in the log-file. 
> 
> daniela
> 
> 
> On Tue, 2006-03-21 at 14:56 -0800, Moore, Jonathan (J) wrote:
> > I created a hydrogen bond map using g_hbond of version 3.3.  The 
> > manual indicates that for the hbmap the "Ordering is identical to that 
> > in -hbn index file."  However, in my case, the hbmap file contains 13 
> > hydrogen bond indices, but the hbond.ndx file lists 20 sets of donors 
> > and acceptors.  Why the mismatch?  How do I know which hydrogen bonds 
> > are represented in the map?
> > 
> > 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
> > Fax: (989) 636-4019
> > E Mail: jmoore2 at dow.com
> 
-- 

Daniela S. Mueller

biologist (Diplom, German degree)
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