[gmx-users] average coordinates

[Bert de Groot]

quantix1 at gmx.de wrote:
> 
> Hi Gromacsers,
> 
> is there a tool around which can calculate the average coordinates
> from a trajectory? Of course this would not be a structure of a
> molecule, but I'd like to pick the frame with the structure closest
> to the average and use that as reference to compute the rmsd
> changes over time.

you can (ab)use g_rmsf -ox for that

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________