VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Aug 28 2009 - 10:29:57 CDT

On Fri, 2009-08-28 at 17:47 +0300, Dan thomas Major wrote:
> Hi,

dan,

> is it possible to view molecular orbitals generated with CHARMM/GAMESS-UK
> in VMD? If yes, how? If not, what is the simplest way to do this with some

have you checked out jan saams' shiny new and impressive GAMESS log file
reader in VMD-1.8.7? that would allow to generate orbital visualizations
right from within VMD with the Orbital representation.
i don't know if jan had access to GAMESS-UK files and how compatible
they are to GAMESS-US that is definitely supported.

the traditional option is to generate .cube file like the
gaussian cubgen tool can produce and then vizualize them
through isosurfaces. for MOs you typically need two Isosurface
reps for the different phases (signs). some examples are (still) at:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7

cheers,
    axel.

> scripting?
> Thanks,
> Dan
>
> Dan T Major (PhD)
> Chemistry Department
> Bar-Ilan University
> Ramat-Gan 52900
> Israel
>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com 
Research Associate Professor
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.