From chemistry-request ^at^ ccl.net Fri Nov 7 11:31:05 2003 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA7GUXVc016331 for ; Fri, 7 Nov 2003 11:30:33 -0500 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.10/jtpda-5.4) with ESMTP id hA7GUWqY027610 for ; Fri, 7 Nov 2003 17:30:32 +0100 (CET) Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id hA7GUWAr331832; Fri, 7 Nov 2003 17:30:32 +0100 (MET) Date: Fri, 7 Nov 2003 17:30:32 +0100 (MET) From: Michel Petitjean Message-Id: <200311071630.hA7GUWAr331832/at/ds10.itodys.jussieu.fr> To: chemistry/at/ccl.net Subject: CCL: Re:volume and surface of fragment X-Antivirus: scanned by sophie at shiva.jussieu.fr X-Spam-Status: No, hits=-0.5 required=7.0 tests=QUOTED_EMAIL_TEXT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) To: chemistry/at/ccl.net Subj: CCL: Re:volume and surface of fragment (1) compute the volume of the big sphere V1 (2) compute the van der Waals volume V2 (3) compute the volume of the union V3 The intersection between the big sphere and the van der Waals volume has for volume V = V1 + V2 - V3, because the volume of the union is V3 = V1 + V2 - V. The freeware ASV is able to compute all these volumes: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV Sorry, no Windows Version. Michel Petitjean, Email: petitjean/at/itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean/at/ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html >From: > >I need to calculate volumes and surfaces of molecular fragments > that fall within a given sphere (i.e. for the space falling > within the union of the big sphrere and the van der Waals volume > of the molecule intersected by it). Is there any simple way to do it > (preferably under Windoze)? > > Thanks - Zoli