[gmx-users] hydrogen bonding within a peptide

[Anton Feenstra]

David wrote:

> On Wed, 2004-01-21 at 18:22, Kia.Balali-Mood at ed.ac.uk wrote:
> 
>>Dear Users,
>>
>>Does anyone know how to obtain h bonding within a peptide, using trajectory files??
>>
>>I know that g_hbond (excellent programme by the way!) can calculate h bonds
[...]
> 
> just select the protein group twice

in g_hbond.

By the way, I've just recieved some code I am planning to add to g_hbond
that will identify water clusters by hydrogen bonding. It was intended
to find clusters of water inside a protein that are not 'connected' with
the bulk water, but should be great for a number of other things as well.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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