Subject: SUMMARY molecular mechanics parameters from ab initio calc

From: Didier MATHIEU <Didier.Mathieu*at*cea.fr>
Date: Tue, 08 Jul 2003 17:59:58 +0200

Hello,

 Some weeks ago I asked about the best way to derive intramolecular
force
 field parameters from ab initio data. I got some replies pointing to
some
 references to the methology for deriving transferable force fields,
i.e.
 based on atom types:
 Per-Ola Norrby and Peter Brandt, Coord. Chem. Rev. 2001, 212, 79-109.
Per-
 Ola Norrby and Tommy Liljefors, J. Comput. Chem. 1998, 19, 1146-1166
 Extensive examples are by Hagler et al (CFF) and Halgren (MMFF).  I'm
also
 been told about a commercial expensive program to make this kind of
job:
 http://www.aeontechnology.com/

 Two other replies, that exactly fit our needs, deal with the simpler
 problem, when one is interested in specific compounds and does not have
to
 mind about transferability.
 J.M. Seminario, "Calculation of intramolecular force fields from
second-
 derivative tensors",
 Int.J.Quant.Chem.: Quantum Chemistry Symposium 30, 1271-1277 (1996)
Further
 work along those lines appears to have been carried out by Marcel Swart

 <swart*at*chem.vu.nl> : IntraFF is currently within the submission phase
for
 J.Comput.Chem.; when it is accepted, I will make it generally
available.

 ======
 Thanks to Jerome Baudray, Geoff Hutchinson, Per-Ola Norrby, Michele
 Lunelli, Marcel Swart, Teodorico Ramalho for their replies, advice or
 interest.

--
Didier Mathieu
CEA - Le Ripault
BP 16
37260 Monts
Didier.Mathieu*at*cea.fr
Tel +33 02 47 34 41 85
Fax +33 02 47 34 51 42