[gmx-users] PCA component

David van der Spoel spoel at xray.bmc.uu.se
Sat May 8 10:07:35 CEST 2010

On 2010-05-08 08.45, Anirban Ghosh wrote:
> Hi ALL,
> I am trying to do a PCA for my simulation. I generated a covarience matrix
> using g_covar and now I want to visualize the motion only along first
> principal component. So with g_anaeig I gave the option "-first 1" "-last
> 1". But it gave the error as:
> --------------------------------------------------------------------------------
> Fatal error:
> You have selected less than 3 eigenvectors
> --------------------------------------------------------------------------------
> Cant I generate the projections and filtered trajectories along only one PC?
Please give the entire command line.
You can see projections along 1 PC, don't know about trj filtering.

> Any suggestion is welcome. Thanks a lot in advance.
> Regards,
> Anirban

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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