Subject: MOPAC & CAChe - Seminars in Poland - Jan 18 & 19, 2001 (fwd)

From: Jan Labanowski <[email-masked]>
Date: Fri, 5 Jan 2001 13:36:33 -0500 (EST)

Date: Thu, 4 Jan 2001 21:26:39 -0000
From: Jerzy M Rudzinski <[email-masked]>
Subject: MOPAC  and CAChe - Seminaria w Polsce - Styczen 2001

Computer Aided Chemistry (CAChe) and MOPAC2000 Seminar

Sponsored by Fujitsu and local hosts
18 -19 January 2001, Poland

The Seminar includes two one-hour lectures followed by a brief software
demonstration:

"Prediction of physical, chemical, and biological properties with computer
aided chemistry"

by David Gallagher
Vice President, CAChe Group
Fujitsu Systems Business of America

and

"State of the Art Quantum Mechanics - MOPAC2000"

by Dr. James J.P. Stewart
Fujitsu Consultant
Stewart Computational Chemistry

Seminar Schedule:

18 January 2001 (Thursday) 10:00 Gdansk

     Wydzial Chemii - Sala 112
     Uniwersytet Gdanski
     Ul. Sobieskiego 18,
     80-952 Gdansk

     Local Host: Dr. Stanislaw Oldziej  ([email-masked])

     Tel    (058)-345-0361
     Fax   (058)-341-0357

19 January 2001 (Friday) 10:30 Warszawa

     Sala Konferencyjna
     Instytut Chemii Organicznej, Kasprzaka 44/52
     Polska Akademia Nauk  (Polish Academy of Sciences)

     Local Host: Prof. Marek Pietraszkiewicz ([email-masked])

     Tel    (022) 6323221 wew. 3201
     Fax   (022) 6325276

REGISTRATION: Attendance is free, but accommodation is limited. To reserve
your place and the Seminar Material set please register the date required,
your name, company, address and telephone number with Marta Derleta at
[email-masked] or phone (012) 429 43 45  by  15th January  2000.

Alternatively you can register by fax to: (012) 429 6124 or by contacting
local host of the seminar site chosen.

Note on the Seminar:

Prediction of physical, chemical, and biological properties with computer
aided chemistry
Presenter: David A. Gallagher, C.Chem., CAChe Group, Fujitsu.
The prediction of biological, chemical and physical properties such as
reaction rates, UV-Visible & IR spectra, water solubility, vapor pressure,
polymer properties, carcinogenicity, environmental fate, etc., etc. will be
illustrated with CAChe, an easy-to-use computer aided chemistry package for
the experimental chemist that runs on a desktop PC. Prediction of reaction
pathways, thermodynamics and kinetics will also be discussed as well as
application to quantitative structure-property relationships (QSPR & QSAR).
Chemists use CAChe to improve their success rate in the laboratory and speed
up research by prescreening candidates and testing their ideas, before
investing valuable laboratory time. This presentation reviews the expanding
scope of computer aided chemistry.
State of the Art Quantum Mechanics - MOPAC2000
Presenter: Jimmy J.P. Stewart, Stewart Computational Chemistry - author of
MOPAC
In recent years, many advances have taken place in the semi-empirical
computational chemistry program MOPAC.  The most recent form, MOPAC2000,
has some 40 new features.  This presentation will focus on a few of these
features:
1. Use of Dynamic Memory Allocation.
2. MNDO-d and AM1-d (including transition metals and their complexes).
3. The new linear scaling algorithm MOZYME, and some applications to
proteins and other systems.
4. Excited states in solution.
5. The lowering of activation energies by intersystem crossing.
6. Modeling of different types of solids, and investigation of electronic
phenomena in solids.
The direction of future research efforts will be indicated.

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Jerzy M Rudzinski,PhD

FQS Poland Sp. z o.o.
ul.Starowislna 13-15
31-038 Krakow
Poland

Phone:  (+48 12) 429 4345
Fax:    (+48 12) 429 6124
Email:  [email-masked]
URL:    www.fqspl.com.pl
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