VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Wed May 15 2013 - 16:13:29 CDT

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