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
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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
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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/

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Rajarshi Guha <rguha a indiana.edu>
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