AMBER Archive (2004)

Subject: AMBER: ESPGEN problems to read G03 output files

From: Hernán Alonso (hernan.alonso_at_anu.edu.au)
Date: Wed Nov 03 2004 - 01:03:12 CST

Hi there,

I am new to Amber and I've been trying to set up a topology file for an
organic molecule. I have done some QM calculations with gaussian to
obtain the ESP point charges. After getting the gaussian output file I
tried to extract the EPS charges using ESPGEN, unfortunately the
program doesn't seem to work, it just does not generate nothing nor it
gives any errors.

Has anyone found this problems before?

Can ESPGEN handle any G03 output?

gaussian03 imput:
# b3lyp/cc-pvqz scrf=(iefpcm,read) guess=read geom=checkpoint Pop=MK

If there could be a problem with the format of the gaussian output
file, how could I re-format it so that it is recognized by ESPGEN.

I'm sending the g03 output file as an attachment.

Thanks 1000,

Hernan



========================================
Hernán Alonso
PhD student
Computational Proteomics Group
The John Curtin School of Medical Research
Building 54
The Australian National University
Canberra ACT 0200 Australia
                
T: +61 2 6125 8302
F: +61 2 6125 0415
M: 0431 254 405
W: http://jcsmr.anu.edu.au

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