AMBER Archive (2009)

Subject: Re: [AMBER] ZPVE simple question

From: case (case_at_biomaps.rutgers.edu)
Date: Wed Aug 26 2009 - 06:41:27 CDT

On Wed, Aug 26, 2009, ondrej.prenosil_at_marge.uochb.cas.cz wrote:
>
> my question is very simple - what units is ZPVE (from nmode) calculated in?

Here is what I see in nmode output:

zero point vibrational energy 164473.9 (joules/mol)
                                   39.28447 (kcal/mol)
                                  0.0626436 (hartree/particle)

The same value is printed in three different sets of units. This is about
as clear as Amber output ever gets. You will need to be more specific
about what it is you don't understand.

...dac

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