Subject: CCL: Summary: pdm97 or other general ESP-fitting programs

From: Mikael Johansson <mpjohans_at_pcu.helsinki.fi>
Date: Mon, 2 Jun 2003 16:57:40 +0300 (EEST)

Hello All!

Some two weeks ago, I posted a question regarding the fate of the pdm97
ESP charge fitting program. No luck in that respect, but I got some other
good suggestions. The rest is somewhat Turbomole specific.

Andreas Klamt pointed out that it could be an idea to use the
COSMO-output, as it prints out the ESP on the COSMO-surface.

Konrad Hinsen recommended the MMTK toolkit, as it has a module for charge
fitting. MMTK is available at http://starship.python.net/crew/hinsen/MMTK/

Artem Masunov informed me that Molden has charge fitting option (from
G98/Gamess output):
http://www.cmbi.kun.nl/~schaft/molden/manual.html#Ref10

Also, AMBER offers a free charge-fitting program, RESP, available at:
http://www.amber.ucsf.edu/amber/amber.html

I combined the first two suggestions and wrote a small script that uses
the Turbomole COSMO-output and the MMTK toolkit to fit ESP charges. If
anyone is interested, it's available (turboesp.py):
http://www.helsinki.fi/~mpjohans/scripts/

Have a nice day,
    Mikael J.
    http://www.helsinki.fi/~mpjohans/