From owner-chemistry@ccl.net Sat May 24 02:44:00 2008
From: "Jerome Kieffer jerome.Kieffer.:.terre-adelie.org" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Unambigous comparison of 3D structures
Message-Id: <-37030-080523170219-5654-oPIPDmYBVGf6mFCj1pObMg,+,server.ccl.net>
X-Original-From: Jerome Kieffer <jerome.Kieffer^^terre-adelie.org>
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=ISO-8859-15
Date: Fri, 23 May 2008 23:02:18 +0200
Mime-Version: 1.0


Sent to CCL by: Jerome Kieffer [jerome.Kieffer*_*terre-adelie.org]

Dear David,

I had a problem like yours (calculating the RMSD of 2 conformers with
the atom order changed). I found a solution in reordering=20
atoms by their type and subsequently by their distance to the
molecule center, then calculating the RMSD on the re-ordered system.
For small molecules, this seems to work pretty well ...=20

This code was easilly implemented by myself in python.

Best regards.
--=20
J=E9r=F4me KIEFFER  : http://www.terre-adelie.org


From owner-chemistry@ccl.net Sat May 24 16:13:00 2008
From: "Yi-Wen Dong typ2469++163.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: seeking for a software to fit metal-ligand association constant
Message-Id: <-37031-080523195441-8128-wRVe8VpVubvLUsgdRUDTVw|*|server.ccl.net>
X-Original-From: "Yi-Wen  Dong" <typ2469-$-163.com>
Date: Fri, 23 May 2008 19:54:37 -0400


Sent to CCL by: "Yi-Wen  Dong" [typ2469.++.163.com]
Dear all,

Would you like please to tell me a software for the fitting calculations of association constants K of metal-ligand complexes for Uv-vis or fluorescence titrations? Any suggestions and comments are welcome and highly appreciated. Thank you in advance.

Best wishes

Dr. Yi-Wen Dong