Subject: Ti/Zr atom force field

From: [email-masked] (Ungsik Yu)
Date: Tue, 22 Nov 94 19:09:15 +0900

About two weeks ago I asked about the force field parameters for Ti and
Zr atoms. Followings are the summary of reply I received.

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>From [email-masked]  Thu Nov 10 02:04:40 1994

Hi Ungsik,

I am interested in this as well. Could you send me the references you 
got? There is a AMBER-set by Hoeweler and Erker:
U. Hoeweler, R. Mohr, M. Knickmeier, G. Erker, Organometallics 1994, 13,
2380-2390.

John

email: [email-masked]

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>From [email-masked]  Thu Nov 10 10:01:56 1994

Dear Dr. Yu,

  Our SAM1 method will soon be available for the transition metals you
mention.  Our interface includes the ligands that you mention as pre-
minimized AM1 structures which can easily be constructed into the 
molecules you are intertested in.  I will send you a brochure abbout 
AMPAC.

  Andy Holder

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
                    DR. ANDREW HOLDER
                   President, Semichem

Semichem, Inc.            ||  Internet Addr: [email-masked]
7128 Summit               ||  Phone Number:  (913) 268-3271
Shawnee, KS,  66216       ||  FAX Number:    (913) 268-3445
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>From [email-masked]  Thu Nov 10 15:59:34 1994

The new esff forcefield contains parameters for Ti and Zr - 
please see the 235 release notes

regards

Anneliese Palmer
Biosym, Australia

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Dr. Warren J. Hehre at Dept. of Chemistry, Univ. of California, Irvine
and Wavefunctions, Inc said their SPARTAN package has AM1(tm), PM3(tm)
parameters for Ti, and Zr atoms.

One person at Cray said that they have paramters for the stretching modes.

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I wish to express my gratitude to people who answered me.

Ungsik Yu.
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Ungsik Yu, Ph.D.             [email-masked]
Samsung Adv. Inst. Tech.     P.O. Box 111, Suwon, 440-600, KOREA
Tel: 82-331-280-8255         Fax: 82-331-280-9158
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