[gmx-users] Using g_covar to calculate an average structure from a trajectory

David van der Spoel spoel at xray.bmc.uu.se
Sat Aug 25 23:05:15 CEST 2007

Arneh Babakhani wrote:
> Hi ,
> I'd like to use g_covar to calculate the average structure of a 
> trajectory.  But at the moment, I'm not interested in any of the eig. 
> value/vector data (which takes a considerable amount of time to calculate).
> Was wondering: Is there a way to suppress the eig. value/vector/covar 
> matrix calculations when using g_covar, and only use it to calculate the 
> average structure?  Or, is there another tool/method for calculating 
> average structures from trajectories?
> Thanks,

use g_rmsf instead
> Arneh
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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