VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue May 01 2012 - 07:31:29 CDT

On Tue, May 1, 2012 at 5:26 AM, leila karami <karami.leila1_at_gmail.com> wrote:
> Dear VMD users
>
> I am working CPMD software for molecular orbital. At first, I created the
> input file, then I converted to .cube file by cpmd2cube.
>
> I visualized this file in VMD with an isosurface but I can not get required
> information.
>
> I want to observe molecular orbital (such as HOMO&LUMO) like what is in the
> manual.
>
>
> Any help will highly appreciated.

that is practically impossible with
an "it doesn't work" kind of report.

are you sure the cube file contains any
reasonable data that *can* be visualized?
what are the exact steps that you did?

the fact that you don't see what you want,
doesn't necessarily mean that VMD doesn't
work. maybe, there is nothing to show.

axel. 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.