[gmx-users] representative structure

David van der Spoel spoel at xray.bmc.uu.se
Mon Oct 4 11:30:34 CEST 2004

On Mon, 2004-10-04 at 11:03, Ruben M Buey wrote:
> Hi all,
> How can I get a "representative structure" of the end of a MD 
> trajectory? Should I average the structures of the last time frames?

One way is to compute the average structure (g_rmsf) and then find the
normal structure that has lowest RMSD to this one.
> Thanks in advance,
> Bests,
> Ruben
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://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list