Charge Fitting to MEP from ADF
- From: Gustavo Mercier <gamercier/at/yahoo.com>
- Subject: Charge Fitting to MEP from ADF
- Date: Tue, 1 Jun 2004 18:12:57 -0700 (PDT)
I am interesting in fitting atom centered charges to molecular
electrostatic potentials generated with ADF (Amsterdam Density
Functional Theory Package 2004/3).
I know that Molden is capable of doing this with an add-on
program ADFrom. Unfortunately, the link to ADFrom is broken
and the version I can track down may be outdated.
Gaussian and Gamess have the R.E.D. interface for doing this
job with the RESP method of Kollman.
Is any one aware of a similar interface for ADF? I am unable
to find any in the web, except for the Molden option listed above.
(Several years ago I wrote my own taking advantage of
Mathematica. For several reasons I am not able to use that
program. I rather not reinvent the wheel, so I am asking for
your help. However, if I reprogram the stuff I'll be wiser and
use Python or Java ;-)
Gustavo A. Mercier, Jr., MD,PhD
Seattle Nuclear Medicine & U/S Associates
1229 Madison, Suite 1150
Seattle, WA 98104-1377
voice: 206-386-6300; fax: 206-386-6312