# Re: [AMBER] Amber16 electric field parameters

From: Alessandro Mariani <alessandro.mariani.uniroma1.it>
Date: Mon, 2 Oct 2017 10:18:57 +0200

Hello,
as far as I can get, the conversion is something like:
1 kcal/(mol*A*e) = 4.184 kJ/(mol*A*e) =
(4184/1.6022*10**-19)*V/(mol*A) = (4184/1.6022*10**-29)*V/(mol*m)
= 2.61*10**32 V/(mol*m)

Now i really do not understand why that "mol" is there. What is it supposed
to be? Avogadro's number? The number of moles in the box? The number of
molecules in the box? Anyways, a conversion factor in 10**32 is
astonishing, and even if mol is substituted with Avogadro's number, I
get 1 kcal/(mol*A*e)
= 4.34*10**8 V/m that is a nonsense to me. Can please someone give me an
hint? And, maybe, explain to me why to not use SI units in Amber?

_____________________________________________

Alessandro Mariani, PhD

Department of Chemistry
<http://www.chem.uniroma1.it/dipartimento/persone/alessandro-mariani>
"La Sapienza" University of Rome
P.le Aldo Moro, 5
00185 Rome (IT)
EDXD Group <http://webcaminiti.chem.uniroma1.it/members.html>

Office Phone: +39 06 4991 3746
Mobile Phone: +39 340 4124911

OrcID <http://orcid.org/0000-0002-3686-2169>
_____________________________________________

2017-09-24 0:35 GMT+02:00 Pengfei Li <ambermailpengfei.gmail.com>:

> Hi Alessandro,
>
> This webpage https://en.wikipedia.org/wiki/SI_derived_unit <
> https://en.wikipedia.org/wiki/SI_derived_unit> would be helpful for you
> to do unit conversion.
>
> Kind regards,
> Pengfei
>
> > On Sep 21, 2017, at 4:22 AM, Alessandro Mariani <
> alessandro.mariani.uniroma1.it> wrote:
> >
> > Hello everyone,
> > I am currently trying to use the external electric field with Amber16. In
> > the manual the efx, efy, and efz parameters are given in kcal/(mol*A*e),
> > how does it convert to the usual V/m?
> >
> > Thank you
> > _____________________________________________
> >
> > Alessandro Mariani, PhD
> >
> > Department of Chemistry
> > <http://www.chem.uniroma1.it/dipartimento/persone/alessandro-mariani>
> > "La Sapienza" University of Rome
> > P.le Aldo Moro, 5
> > 00185 Rome (IT)
> > EDXD Group <http://webcaminiti.chem.uniroma1.it/members.html>
> >
> > Office Phone: +39 06 4991 3746
> > Mobile Phone: +39 340 4124911
> >
> > OrcID <http://orcid.org/0000-0002-3686-2169>
> > _____________________________________________
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Oct 02 2017 - 01:30:02 PDT
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