[gmx-users] Hbonds

[David van der Spoel]

On Wed, 2004-07-14 at 16:05, Raghunadha Reddy Burri wrote:
> Dear All,
> 
> I have multiple peptides in my simulation box with water, I am interested to 
> analyze hydrogen bonds between peptide backbones.
> 
> while using g_hbound I am getting "No Donors found, Fatal error: Nothing to be 
> done"
> 
> anyone give me suggestion to create group of atom triplets or any another way.
> 
make an index file with two groups, one for each peptide (use make_ndx)

> Thank you very much 
> 
> Looking for positive reply
> 
> Bye
> 
> Burri
> 
> __
> Select a group: 4
> Selected 4: 'Backbone'
> Select a group: 4
> Selected 4: 'Backbone'
> Calculating hydrogen bonds in one group of 92 atoms
> Found 0 donors and 32 acceptors in group 'Backbone'
> Going to allocate 0 kb of memory,  and that's only the beginning
> No Donors found
> Fatal error: Nothing to be done
> 
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-- 
David.
________________________________________________________________________
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
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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