[gmx-users] g_hbond

[David van der Spoel]

On Wed, 9 Oct 2002, 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 ?
It is not built in I'm afraid. Check the source code around routine
search_acceptors


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 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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