From owner-chemistry@ccl.net Thu Jun 8 03:33:00 2006 From: "Telkuni telkuni[]venus.dti.ne.jp" To: CCL Subject: CCL: Software for ArgusLab4.0 -2 Message-Id: <-31913-060608032952-23202-/QBFfeogjOYFFqGZE6w1cA[]server.ccl.net> X-Original-From: "Telkuni" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="Windows-1252" Date: Thu, 8 Jun 2006 16:27:54 +0900 MIME-Version: 1.0 Sent to CCL by: "Telkuni" [telkuni++venus.dti.ne.jp] Hello, CCLers. This is the supplement mail for former announcement. I've sent following mail yesterday: ----- Original Message ----- > From: "Telkuni telkuni+/-venus.dti.ne.jp" To: "Tsuru, Telkuni " Sent: Wednesday, June 07, 2006 10:31 PM Subject: CCL: Software for ArgusLab4.0 > I've developed a software for ArgusLab outputs(ver_4.0 or less). Its > name is "OutputEditor for ArgusLab4.0 -P01". It takes Flash-Movie > GUI style. > > The software which is coded by Flash ActionScript gives extracted > and reconstructed output data for Windows csv style. One can apply > this style outputs to Windows Excel, so he can analyze these outputs > as table format. . . . . . . I made Quick-Start instruction homepage for this software. Please see and use it. Quick-Start) http://www.venus.dti.ne.jp/~telkuni/mol-tech/q_start/ MainPage) http://www.venus.dti.ne.jp/~telkuni/mol-tech/ Thanks. ---------------------------------------------------- Telkuni Tsuru From owner-chemistry@ccl.net Thu Jun 8 16:28:00 2006 From: "Steven Bachrach sbachrach+/-trinity.edu" To: CCL Subject: CCL:G: PCM on a torus Message-Id: <-31914-060608162635-15344-0UrvqLVww0Je50yNyrV84Q+/-server.ccl.net> X-Original-From: "Steven Bachrach" Date: Thu, 8 Jun 2006 16:26:30 -0400 Sent to CCL by: "Steven Bachrach" [sbachrach_+_trinity.edu] I would like to perform solvation calculations on a molecule that is a torus (i.e., a doughnut or bagel shape). A PCM calculation using Gaussian-03 failed when constructing the cavity, with an error message: AdVTs1: ISph= 454 is engulfed by JSph= 489 but Ae( 454) is not yet zero! I am thinking that the problem is that the topology of the necessary cavity is a doughnut (torus), but PCM usesa cavity that must be topologically related to the sphere. Am I correct in this? Is there some way to do this type of computation? (One idea I have is to place a few explicit solvent molecules in the interior, filling it up, thereby removing the hole so the cavity can then be of spherical topology.) Thanks, Steve Bachrach -- Steven Bachrach ph: (210)999-7379 Department of Chemistry fax: (210)999-7569 Trinity University 1 Trinity Place San Antonio, TX 78212 steven.bachrach,,trinity.edu