[gmx-users] Finding H-Bond donor-acceptor pairs

[David van der Spoel]

On 1/14/10 9:24 AM, Anirban Ghosh wrote:
> Hi ALL,
>
> I was just wondering if GROMACS has any tool to list out the hydrogen
> bond donor-acceptor pairs (in terms of residue names/numbers) throughout
> a MD simulation, say 10 ns. Can g_hbond be used to do this or is there
> any other command/method?
> Any suggestion is welcome.
>
> Regards,
>
> Anirban
>
g_hbond can give you the atom numbers (-hbn flag).

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se