Re: Generation of average trajectory

From: Axel Kohlmeyer (
Date: Mon Oct 12 2009 - 10:40:08 CDT

On Mon, 2009-10-12 at 19:54 +0530, Monika Sharma wrote:

hi monika,

> And also if I can use this average trajectory for further PCA
> analysis, will
> it be meaningful?

if you want to do a PCA, you can just concatenate the individual
trajectories and analyze them together. PCA does not consider
any time correlation, so having only "pieces" of trajectories
should be just fine, for as long as you can define a good reference
state, but that is a generic problem of PCA, and not an issue
of combining different trajectories of the same system.


> All suggestions are welcome. If I am wrong, please correct me.
> Thanking you,
> Regards
> Monika

Dr. Axel Kohlmeyer 
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:21 CST