[gmx-users] reactive flux

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 28 11:15:50 CET 2006

James Rustad wrote:
> Dear List,
> Does anyone have a script for running reactive
> flux calculations?  I've put one together, but I'm not
> sure it's working properly, and I'd like to check it.
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It's implemented for hydrogen bonds in g_hbond

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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