[gmx-users] Max diversity calculation

Marc A Ceruso mceruso at physbio.mssm.edu
Mon May 19 18:55:01 CEST 2003

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


----- 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
> 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
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list