Hi!
 
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 Unfortunately, the link to ADFrom is broken and the version I can track down may be outdated.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 ;-)
 
Bye!
Gustavo A. Mercier, Jr. MD,PhD
U. of WA/Swedish Medical Center
Received on 2004-06-03 03:13:32