From owner-chemistry@ccl.net Sat Oct 7 01:12:00 2006 From: "Rajan Vatassery r-vatassery,+,northwestern.edu" <owner-chemistry[a]server.ccl.net> To: CCL Subject: CCL: Spherical Micelle Initial Guess (spatial reasoning problem) Message-Id: <-32731-061007010516-18760-aZ988CprVquyQHW7TdE9KQ[a]server.ccl.net> X-Original-From: "Rajan Vatassery" <r-vatassery : northwestern.edu> Date: Sat, 7 Oct 2006 01:05:15 -0400 Sent to CCL by: "Rajan Vatassery" [r-vatassery!=!northwestern.edu] Dear List, I would like to provide an initial guess for a spherical micelle in order to simulate it via MD. I need to place x particles (about 100) on the surface of a sphere and they must be equally spaced from one another. Since there is no analytical solution, I've tried writing a fortran code that would come up with the initial guess from a numerical minimization. I'm currently having a lot of difficulty with the code and I am hoping that someone could send me a copy of their code (fortran,c,perl,whatever) if they've done this before. Otherwise if someone has an initial guess of about 100 particles equally spaced on the surface of a sphere (preferably in polar coordinates), I'll gladly take that as well. Thanks, raj From owner-chemistry@ccl.net Sat Oct 7 04:23:00 2006 From: "Dr. Peter Bladon cbas25_._strath.ac.uk" <owner-chemistry[*]server.ccl.net> To: CCL Subject: CCL: Interprobe's Web Site Message-Id: <-32732-061006210550-31866-ymKuwTxjX+A+Xj20NYixJA[*]server.ccl.net> X-Original-From: "Dr. Peter Bladon" <cbas25|,|strath.ac.uk> Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 07 Oct 2006 01:05:23 +0100 MIME-Version: 1.0 Sent to CCL by: "Dr. Peter Bladon" [cbas25(!)strath.ac.uk] For the last eight months the Web Site of Interprobe Chemical Services has not been functioning. After much struggling with network problems, I am pleased to announce that it is up and running again, with the associated file server at the URL listed below. Have a look at it to find out what software and data files are being offered. Peter Bladon Interprobe Chemical Services Gallowhill House, Larch Avenue Lenzie, Kirkintilloch Glasgow G66 4HX Scotland Phone: +44-(0)141-578-1109 Fax: +44-(0)141-776-7712 URL: http://www.interprobe.co.uk/interprobe.html or http://84.9.253.59/interprobe.html From owner-chemistry@ccl.net Sat Oct 7 13:23:01 2006 From: "Grigoriy Zhurko reg_zhurko(-)chemcraftprog.com" <owner-chemistry,,server.ccl.net> To: CCL Subject: CCL:G: static and dynamic polarizabilities Message-Id: <-32733-061007115326-20619-0AQh6FE/YKWOvV8XugobHA,,server.ccl.net> X-Original-From: Grigoriy Zhurko <reg_zhurko%x%chemcraftprog.com> Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 7 Oct 2006 19:57:24 -0700 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko- -chemcraftprog.com] Hello, I have computed polarizabilities of some molecules using Gaussian98. The question is, whether the printed values should be considered as "static" or "dynamic" polarizabilities. These terms are unclear for me. Besides that, I'd like to know what is the difference between "Exact polarizability" and "Approx polarizability" printed by Gaussian98, and what of these tensors should be used (I need to compare these polarizabilities with experimental polarizabilities in solution). Sincerely, Grigoriy Zhurko. From owner-chemistry@ccl.net Sat Oct 7 23:18:01 2006 From: "Rajarshi Guha rguha]*[indiana.edu" <owner-chemistry[A]server.ccl.net> To: CCL Subject: CCL: Spherical Micelle Initial Guess (spatial reasoning problem) Message-Id: <-32734-061007214232-14582-MlhDo5MgI87aOVuibu+VxA[A]server.ccl.net> X-Original-From: Rajarshi Guha <rguha!=!indiana.edu> Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Sat, 07 Oct 2006 10:13:33 -0400 Mime-Version: 1.0 Sent to CCL by: Rajarshi Guha [rguha!A!indiana.edu] On Sat, 2006-10-07 at 01:13 -0400, Rajan Vatassery r-vatassery, +,northwestern.edu wrote: > Sent to CCL by: "Rajan Vatassery" [r-vatassery!=!northwestern.edu] > Dear List, > I would like to provide an initial guess for a spherical micelle in > order to simulate it via MD. I need to place x particles (about 100) > on the surface of a sphere and they must be equally spaced from one > another. Since there is no analytical solution, I've tried writing a > fortran code that would come up with the initial guess from a > numerical minimization. I'm currently having a lot of difficulty with > the code and I am hoping that someone could send me a copy of their > code (fortran,c,perl,whatever) if they've done this before. Otherwise > if someone has an initial guess of about 100 particles equally spaced > on the surface of a sphere (preferably in polar coordinates), I'll > gladly take that as well. Thanks, http://local.wasp.uwa.edu.au/~pbourke/geometry/spherepoints/ ------------------------------------------------------------------- Rajarshi Guha <rguha a indiana.edu> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- A red sign on the door of a physics professor: 'If this sign is blue, you're going too fast.'