From chemistry-request@www.ccl.net  Tue Aug 11 01:02:09 1998
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Date: Tue, 11 Aug 1998 07:05:08 +0200 (METDST)
From: Thomas Nowak <Nowak@Chemie.UNI-Halle.DE>
Message-Id: <199808110505.HAA00867@mailsrv.rz.fh-merseburg.de>
To: CHEMISTRY@www.ccl.net
Subject: CCL:MM3 parameters




dear all,

i'm looking for suitable parameters for the mm3 force field 
to model organophosphourus(iii) ligands, expecially phosphites
(f.i. trimethyl -> P(OMe)3, triphenyl -> P(OPh)3), but
also phosphines (f.i. trimethyl -> PMe3; triphenyl -> PPh3).
Although the latter should be included in the standard
parametrization, no suitable set of parameters describing the phosphites
are found. I my resarch the TINKER package was used.

Is there anybody out there who can give me some pointers to the needed
parameters or even better, who has made her/his own set of parameters
by hand.

best regards

Thomas