VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Jun 22 2009 - 14:54:33 CDT

Added.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Sun, Jun 21, 2009 at 07:00:57PM -0700, Rob wrote:
>
>
> Hi,
>
> For my Abinit plugin I need to convert from Hartree to eV.
> Can you please add to the file
>
> plugins/molfile_plugin/src/unit_conversion.h
>
> the following:
>
>
> RCS file: /vmd/cvsroot/plugins/molfile_plugin/src/unit_conversion.h,v
> retrieving revision 1.1
> diff -u -r1.1 unit_conversion.h
> --- unit_conversion.h 27 Jan 2009 18:01:11 -0000 1.1
> +++ unit_conversion.h 22 Jun 2009 01:58:57 -0000
> @@ -25,8 +25,9 @@
> #define ANGS_TO_BOHR 1.88972612478289694072
>
>
> -/* convert Hartree into kcal/mol */
> +/* convert Hartree into kcal/mol and electronvolt */
> #define HARTREE_TO_KCAL 627.5094706142
> +#define HARTREE_TO_EV 27.211396132
>
>
> #endif /* UNIT_CONVERSION */
>
>
>
> Thanks,
> Rob.
>
>
>
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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