[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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