[gmx-developers] Implementation of H-bond analysis

David van der Spoel spoel at xray.bmc.uu.se
Fri Feb 13 09:58:42 CET 2009

> Dear Developers,
> My intention is to make use of a hydrogen-donor-acceptor list in a new
> algorithm that follows after the nth-MD-step.
> This algorithm needs the last coordinate-conformation and a list of
> temporarily existing H-bonds.
> Analysing just the H-bonds from the trajectory .trr or .xtc is not my
> problem.
> Emanuel

We are currently working on implementing the qhop algorithm by Volkhard 
Helms into gromacs. That does exactly this, so this kind of information 
will be available in the near future.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, 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

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