Re: PCA and vector

From: Jérôme Hénin (
Date: Sat Jun 16 2018 - 09:13:37 CDT

I don't know the specifics of NMWiz, but once you obtain the vector, you
can use it within an 'eigenvector' coordinate in Colvars to do the steering.

Your second question is risky for anyone to answer. I can only say that
system knowledge is very important.


On 15 June 2018 at 20:59, Dhiraj Srivastava <> wrote:

> Hi all
> I have done some MD simulation and principal component analysis
> using NMWiz. Now I want to extract out the vectors corresponding to some of
> the mode (for a group of atom) and use them for steered MD. How can I do
> that? also in the absence of any information about conformation change, is
> it reasonable to do steered MD in the direction of principal components?
> Thanks
> Dhiraj

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