Re: [AMBER] Vibrational entropy with NAB

From: David A Case <>
Date: Wed, 22 Jun 2011 11:56:58 -0400

On Wed, Jun 22, 2011, Emmanuel Baribefe Naziga wrote:

> Thanks David and Jason. I have all the output now. I have another question
> though. Is there a way to know if SCEE and SCNB sections are read from the
> topology file in this calculation?

They are not. NAB doesn't (yet) know about the possibility for having
variable SCEE and SCNB values in the prmtop file. These are just constants,
either the defaults, or values that you enter in the mm_options command.

[Note: the manual seems to omit scnb and scee in the mm_options table in
section 17.1. But they are really there, as you can see from examining the
mm_options.l file. Some developer could volunteer to cross check the manual
with with mm_options.l file....]


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Received on Wed Jun 22 2011 - 09:00:05 PDT
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