Re: PCA calculation

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Feb 11 2008 - 10:38:15 CST

*Real* programmers use matdcd
(http://www.ks.uiuc.edu/Development/MDTools/matdcd/) and do it in
matlab. ;-)
But gromacs is the fast and easy way way.
Peter

Xu, Jiancong wrote:
> Don't think so. One thing you can do is to convert dcd trajectory to any other format that can be read by gromacs, and use gromacs to calculate PCA.
>
> Jiancong
>
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu on behalf of ramya narasimhan
> Sent: Mon 2/11/2008 2:49 AM
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: PCA calculation
>
> Hi all,
> Is it possible to calculate PCA for MD trajectories using NAMD?
> Thanks in advance.
>
> Ramya.L.
>
>
> ---------------------------------
> Chat on a cool, new interface. No download required. Click here.
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:14 CST