[gmx-users] principal component and essential dynamics analysis

Nuno R. L. Ferreira nunolf at ci.uc.pt
Wed Oct 19 13:24:05 CEST 2005

Hi Sasidhar

I'm also in the process of learning the basics.
Check this manual. I found it very usefull to get a first aproximation of
PCA. It has the basic mathematical background you need and then an example,
which is fine for us to check if we understood the methodological process.


Regarding a tutorial about direct application to MD, I'm still searching for
Hope that helps you, at least could be the first glance to PCA.

Best regards,

----- Original Message ----- 
From: "Prof. Y. U. Sasidhar" <sasidhar at chem.iitb.ac.in>
To: <gmx-users at gromacs.org>
Sent: Wednesday, October 19, 2005 12:11 PM
Subject: [gmx-users] principal component and essential dynamics analysis

> hi,
> we are interested in performing principal component and essential
> dynamics analysis of our trajectories. Is there a tutorial/ primer
> which will help us get started ? We have no previous experience
> with this kind of analysis. Any suggestion about reading material is
> also welcome.
> -- 
>   Sasidhar
> _______________________________________________
> 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