Subject: natural internal coordinates

From: Mike Peleah <[email-masked]>
Date: Tue, 3 Aug 1999 15:47:30 +0300

| Dear friends,
:

I would like to write program, that convert cartesian coordinates into
natural internal coordinates. But I have a couple of problems:

1. How could I find point group of symmetry for a set of atoms? I find
alghorthm how to finding it if you have all symmetry generators, but I
don't know how to find this generators.

2.  How should I select coefficients for natural internal coordinates?

Could  any body help me? Online sources are preferable (our library is
very  poor).  Answers  (if any) will be summarized and program sources
will be published.

Best regards,
 Mike                          mailto:[email-masked]

---

From: Mike <[email-masked]>
Date: Tue, 3 Aug 1999 21:07:26 +0000 (GMT)

Dear Mike,
excuse my ignorance, what do you call "natural internal coordinates"?
Are they - torsional angles, bond angles, and bond lengths
Michael

-------------------------------------------------------------------------------
Michael J. Kotelyanskii	                     Phone (814) 863 43 81
Polymer Science Program			     FAX   (814) 865 29 17
Department of Materials Science and
Engineering                                  [email-masked]
Pennsylvania State University                http://www.plmsc.psu.edu/~kotelyan
University Park, PA 16802, USA
--------------------------------------------------------------------------------

On Tue, 3 Aug 1999, Mike Peleah wrote:

> -= This is automatically added to each message by mailing script =-
> [email-masked] -- To Everybody    |   [email-masked] -- To Admins
> [email-masked] -- HELP CHEMISTRY or HELP SEARCH
> [email-masked] -- archive search    |    Gopher: gopher.ccl.net 70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]
> 
> 
> 
> 
>