CCL: Where is Spackman's geodesic derived charge implemented?
- From: "Salter-Duke, Brian James -"
<brian.james.duke-*-gmail.com>
- Subject: CCL: Where is Spackman's geodesic derived charge
implemented?
- Date: Tue, 19 May 2015 14:07:51 +1000
Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke. .
.gmail.com]
I think you will find it is also in GAMESS-US, where Spackman originally added
his code, but I have no experience with it.
Brian.
On Mon, May 18, 2015 at 09:05:27PM -0300, André Farias de Moura
moura(_)ufscar.br wrote:
> Hi Italo,
>
> You can find it implemented in Firefly (formely PC-Gamess).
>
> best
>
> Andre
>
> On Mon, May 18, 2015 at 7:30 PM, Italo Anjos italocurvelo#,#gmail.com <
> owner-chemistry*ccl.net> wrote:
>
> > Hi all,
> >
> > I would like to calculate point derived charges from the electrostatic
> > potential using Spackman's geodesic algorithm but I couldn't find in
which
> > programs the method is implemented.
> >
> > Could anyone point me in the right direction?
> >
> > I appreciate any help.
> >
> > Italo Curvelo
> >
>
>
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
--
Brian Salter-Duke (Brian Duke) Brian.Salter-Duke . monash.edu
Adjunct Associate Professor
Monash Institute of Pharmaceutical Sciences
Monash University Parkville Campus, VIC 3052, Australia