VMD-L Mailing List

From: Ernesto Aleksei Delgado Hurtado (erdelgado_at_udec.cl)
Date: Sun Mar 24 2019 - 11:54:16 CDT

-------- Mensaje Original --------
Asunto: Re: vmd-l: ORCA Plugin
Fecha: 2019-03-24 13:48
De: Ernesto Aleksei Delgado Hurtado <erdelgado_at_udec.cl>
Destinatario: Owner-vmd L <owner-vmd-l_at_ks.uiuc.edu>

El 2019-03-24 01:03, McGuire, Kelly escribió:
> I just noticed that when I load orbitals using the OrcaViewer plugin,
> the orbital numbers don't match up with the orbital numbers in the
> Graphical Representation window. If I click on HOMO in the
> OrcaViewer, which for me is Orb. Number 117, then a representation is
> created in the Graph. Rep. window, but the orbital number says 118.
> The Graph. Rep. window is always one number higher than the
> OrcaViewer. Which one do I trust?
>
> _Kelly L. McGuire_
>
> _PhD Candidate_
>
> _Biophysics_
>
> _Department of Physiology and Developmental Biology_
>
> _Brigham Young University_
>
> _LSB 3050_
>
> _Provo, UT 84602_

Hi, i may be wrong but i think that may be because vmd starts counting
at 0, and that was already accounted for in the graphical
representations windows to give the correct number.