From chemistry-request[ AT ]ccl.net Tue Jun 1 20:09:31 2004 Message-ID: <20040602011257.18635.qmail/at/web60305.mail.yahoo.com> Received: from [207.225.232.131] by web60305.mail.yahoo.com via HTTP; Tue, 01 Jun 2004 18:12:57 PDT Date: Tue, 1 Jun 2004 18:12:57 -0700 (PDT) From: Gustavo Mercier Reply-To: gamercier/at/yahoo.com Subject: Charge Fitting to MEP from ADF To: chemistry/at/ccl.net 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 Unfortunately, the link to ADFrom is broken and the version I can track down may be outdated.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 -- 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 gamercier/at/yahoo.com