[gmx-users] Variance in ED

Dear Dr. Wassenaar, many thanks for your kind reply. Andrea -- Andrea Carotti Dipartimento di Chimica e Tecnologia del Farmaco Università di Perugia Via del Liceo, 1 06123 Perugia, Italy phone: +39 075 585 5169 fax: +39 075 585 5161 www http://rpg.unipg.it personal www

Re: [gmx-users] Variance in ED

Hi Andrea, You're welcome. I forgot to mention that my MD tutorial also has a part dedicated to PCA: http://nmr.chem.uu.nl/~tsjerk/course/molmod/analysis.html Maybe you'll find it useful. Cheers, Tsjerk On Fri, Mar 13, 2009 at 4:44 PM, andrea carotti and...@chimfarm.unipg.it wrote: Dear Dr.

[gmx-users] Variance in ED

Hi all, perhaps a silly question but i didn't find the correct way to calculate the variance explained by each eigenvec in ED analysis. Could someone point me out to a correct tool/option to use. I'm using gmx v3.3. Many thanks Andrea -- Andrea Carotti Dipartimento di

Re: [gmx-users] Variance in ED

Hi Andrea, The variance associated with an eigenvector is the eigenvalue. The sum of the eigenvalues captures the total variance. Accordingly, dividing an eigenvalue by the sum of all eigenvalues gives the part of the total variance explained by the eigenvector. Cheers, Tsjerk On Thu, Mar 12,