[gmx-users] Max diversity calculation

[Marc A Ceruso]

May be you can try to construct a block RMSD matrix (all against all)
(g_mdmat), cluster it (g_cluster), and select a representative for each
cluster


marc

----- Original Message -----
From: "alexander yakovenko" <yakovenko_a at ukr.net>
To: <gmx-users at gromacs.org>
Sent: Monday, May 19, 2003 12:12 PM
Subject: [gmx-users] Max diversity calculation


> Hi All,
>
> I need to select a few structures from MD trajectory, that has the lagest
RMSD
> each from each. How can I do this? Is any links to source articles about
> algorithms of such procedure?
> Thank you,
>
> Alexander Yakovenko
> Institute of Molecular Biology & Genetic of NAS of Ukraine
> 03143
> acad.Zabolotnogo str. 150
> Kiev
> Ukraine
> ______________________________________________
> E-mail: yakovenko_a at ukr.net
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