VMD-L Mailing List

From: saam (saam_at_ks.uiuc.edu)
Date: Fri Aug 28 2009 - 15:37:59 CDT

Dan,

it would be helpful if you could send us examples of GAMESS-UK
logfiles. This would enable us to determine if we can extend the
existing GAMESS-US file reader to support GAMESS-UK or if a new file
reader has to be written.

Jan

On Fri, Aug 28, 2009 at 5:29 PM, Axel Kohlmeyer<akohlmey_at_gmail.com> wrote:
> 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.
>
> 

-- 
****************************************
Dr. Jan Saam
Theoretical and Computational Biophysics Group 3061 Beckman Institute
University of Illinois
405 N. Mathews Ave
Urbana, IL 61801
Phone: (217) 244-1928
Fax:   (217) 244-6078
saam_at_ks.uiuc.edu