Florent,
I don't believe any of the methods in SQM output this information at
present. You could possibly modify the source code to do this or else use a
different DFTB code (*e.g. *Gaussian 09) either with the extern module or
as a separate post processing step (although I would probably do this
calculation as a post processing step regardless).
Regards,
Brian
On Wed, Mar 5, 2014 at 8:01 AM, Florent Barbault <
florent.barbault.univ-paris-diderot.fr> wrote:
> Dear all amber users
>
> I am doing SMD(QM/MM) with DFTB for the QM region. It works fine, but I
> am wondering if there is a way to visualize the molecular orbitals
> during the simulations?
>
> Best regards
> Florent Barbault
>
> --
> -------------------------------------------------
> Dr Florent Barbault
> Maitre de conferences / Associate professor
>
> Universite Paris Diderot
> Laboratoire ITODYS
> 15 rue Jean de Baïf, bâtiment Lavoisier
> 75013 Paris FRANCE
> http://florentbarbault.wordpress.com/
> tel : (33) 01-57-27-88-50
> e-mail : florent.barbault.univ-paris-diderot.fr
> -------------------------------------------------
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 05 2014 - 06:30:03 PST
