Re: [AMBER] Quasiharmonic Analysis

From: case <case.biomaps.rutgers.edu>
Date: Tue, 7 Sep 2010 08:01:52 -0400

On Mon, Sep 06, 2010, Tyler Glembo wrote:

> I have a question about how to interpret the results from doing a
> PCA/Quasiharmonic analysis.

> As I am centering and doing an rms (unless I am not doing it correctly) I
> understood that the first six modes should return zero's, which they do not.

This is not correct: by doing the rms fit, you effectively remove the
six zero frequency modes. As you note, these now show up at very high
"frequencies", since such modes don't explain any of the behavior of your
trajectory any more.

...dac


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Received on Tue Sep 07 2010 - 05:30:04 PDT
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