AMBER Archive (2008)

Subject: Re: AMBER: nmode units

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Thu Sep 04 2008 - 09:58:22 CDT

On Thu, Sep 04, 2008, Arturas Ziemys wrote:
>
> If I run entropy calculations, nmode is invoked through mm_ppbs scripts.
> My statistics output contains no info on vibrations. But it contains
> entropy estimate. So I am wandering what are those units, as output
> contains just values.

Compare the numbers in the nmode output itself to what mm_pbsa collects.
Nmode computes entropies in entropy units (cal/mol-K), and its outputs
are clearly labelled.

....dac

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