VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu May 16 2013 - 09:21:57 CDT

Eddie,

I've tracked the error back to QMTool, and not directly from ParaTool (which has been depreciated in favor of ffTK, btw). It seems that Gaussian has changed something in the header portion of the log file that breaks the file parser. Without an example of a log file that breaks the parser, there's no way I can track the error down. Could you email the file to me, or post it somewhere that I can download it?

Regards,
Christopher Mayne

On May 15, 2013, at 4:13 PM, Prof. Eddie wrote:

Hi all,
There seems to be issues, dating far back, with paratool running into problems with the latest gaussian, g09 when trying to import the frequency calculation (the geometry file seems fine). Most people seem to resolve this by doing the calculation in g03. Does anyone have a better approach? A way of modifying the log file to be parsed correctly? My log file generates the error:

Loading single point calculation /home/eddie/code/namd/output/testgro/6-31gopt2freq.log
Reading internal coordinates from 'Initial Parameters'.
No 'Initial Parameters' section found!
No 'NMA in internal coordinates' section found!
 Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Harmonic frequencies: 213 (0 imaginary)

Thanks,
Eddie 

--
_________________________________________________________
Edward Ackad, Ph.D<http://www.siue.edu/%7Eeackad>
Assistant Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390