From chemistry-request#* at *#server.ccl.net Tue Feb 13 01:17:04 2001 Received: from mcmail.cis.mcmaster.ca ([130.113.64.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1D6H3w17965 for ; Tue, 13 Feb 2001 01:17:03 -0500 Received: from localhost (mattacf |-at-| localhost) by mcmail.cis.mcmaster.ca with ESMTP id BAA09055 for ; Tue, 13 Feb 2001 01:14:48 -0500 (EST) Date: Tue, 13 Feb 2001 01:14:48 -0500 (EST) From: "C.F. Matta" To: CHEMISTRY -8 at 8- ccl.net Subject: Volume of a molecule contained within an isosurface In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everyone, I wonder is someone knows of a free program that calculates the volume of a molecule contained within a particular density envelope (e.g. the 0.001 a.u. density envelope) from a GAUSSIAN94 wavefunction or cube ? ( The volume I want to calculate is the INTEGRATED volume within the envelope of choice AND NOT the volume computed from intersecting spheres NOR the "solvent accessible volume"). Thank you very much, I will summarize the answers. Cherif ___________________________________________________________________________ Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University Hamilton, Ontario, CANADA L8S 4M1. ___________________________________________________________________________