Re: [AMBER] Unit of the partial charge as given in the topology file

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 19 Sep 2011 14:56:29 -0400

On Mon, Sep 19, 2011 at 2:47 PM, Sindrila Dutta banik <
sindrila.duttabanik.yahoo.com> wrote:

> Dear all
>
> I want to know what is the unit of the electronic charge over the atoms as
> given in the topology file.
>

Internal Amber units ;). From http://ambermd.org/formats.html:

%FLAG CHARGE
%FORMAT(5E16.8) (CHARGE(i), i=1,NATOM)
CHARGE : the atom charges. (Divide by 18.2223 to convert to charge
in units of the electron charge)

HTH,
Jason


> With best regards
> Sindrila
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> 



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Sep 19 2011 - 12:00:04 PDT
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