[gmx-users] g_hbond

[K.A. Feenstra]

Yuguang Mu wrote:
> 
> Dear Everyone,
> In using g_hbond, can I  define some special atom types or names as HB doner
> or acceptors, by default, the g_hbond only knows O, N, OH, NH.
> 
> Is it possible ?

Sorry for the late reply. No, the atom names are hard-coded. 
This is a known limitation, which we should fix.

However, you can specifiy a 'selected.ndx' file with explicit 
donor-hydrogen-acceptor atom triplets.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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