From gmercier#* at *#mail.med.upenn.edu Mon May 12 08:55:01 1997 Received: from mail.med.upenn.edu for gmercier %-% at %-% mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id IAA18260; Mon, 12 May 1997 08:10:30 -0400 (EDT) Received: (from gmercier /at\localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id IAA12868 for chemistry -x- at -x- www.ccl.net; Mon, 12 May 1997 08:10:31 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705121210.IAA12868 "-at-" mail.med.upenn.edu> Subject: Molecular Solvent Points from a Grid To: chemistry-: at :-www.ccl.net Date: Mon, 12 May 1997 08:10:31 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I need to select the points in a grid that belong outside the van der Waal surface. Although this seems trivial, you can think of complications when you look at details. For example, checking for points outside the van der Waal Radii of each atom seems one "correct" approach, but... In a molecule like benzene, you may select points within the ring itself if you consider the limiting case of very small van der Waal Radii for the carbon atoms. Is there any algorithm or program to do this and avoid the pitfall described above (and any other I have not thought of!)? Thanks! I will summarize if there is interest! bye -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier %-% at %-% mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843