VMD-L Mailing List

From: saam (saam_at_ks.uiuc.edu)
Date: Thu Jul 09 2009 - 11:58:08 CDT

Hi VMD users with GAMESS experience,

we need your help!

You might have heard already that we are in the progress of developing
an interface to QM calculations for VMD.
I have a fairly robust GAMESS logfile reader that is able to read the
logfile of all official GAMESS test examples and a whole bunch of my
own test files.
However, there is a vast variety of different calculation types and
out put formats possible in GAMESS and I would like to test our new
file reader with as many different logfile as possible before the new
VMD release (in a couple of days!).

If you want to be able visualize the orbitals (or other data) from
your GAMESS logfiles in VMD please send them my way and I'll include
them in my test set. Don't worry I'll keep your files confidential.

I'm especially looking for GAMESS runs that go beyond the simple
singlepoint or geometry optimization scheme, i.e. RUNTYP anything
other than ENERGY or OPTIMIZE.
I'm also interested in MCSCF, GVB, CI and TDDFT runs. There more
unusual your calculation is the better.

Thank you very much!
Jan

PS: We are so far only providing a file reader for GAMESS logfiles but
the molfile_plugin interface makes fairly easy for users to develop
their file reader plugins for their own favorite QM program.
Send me an email, if you have questions about that. 

-- 
****************************************
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