Re: [AMBER] calculate entropy ptraj

From: case <>
Date: Tue, 25 Jan 2011 08:33:29 -0500

On Tue, Jan 25, 2011, Jorgen Simonsen wrote:

> ok I think my question was a little more simple - how to verify that
> it is okay with those low freq. values?

I don't know of any good way to do this. Using the harmonic entropy for
many of these motions is certainly incorrect, but may(?) cancel when doing
relative comparisons. The message is actually analogous to that in quantum
chemistry programs, where (for small molecules) there are methods that could
be used to estimate corrections.

...hope this helps...dac

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Received on Tue Jan 25 2011 - 06:00:04 PST
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