MOLECULAR MODELING WORKSHOP FOR MATERIAL SCIENCE APPLICATIONS

August 13 - 14, 2002

Rm. 151, Noyes Lab, UIUC

Accelrys Inc (formerly MSI Inc) will be holding an advanced molecular

modeling workshop for material science applications. This two days workshop is a general introduction to the applications of Materials Science in the Cerius2 software package, and a presentation of the Windows-based Material Studio package ( see detailed agenda below). During this 2 days workshop, you will learn about subjects like crystal building, X-ray diffraction simulation, powder indexing, morphology, quantum mechanics, and optical spectral prediction.

The course consists of theoretical lectures followed by extensive hands-on practical sessions during which attendees can follow suggested tutorials and projects, or discuss applications of material science modeling techniques to their own projects with Accelrys scientists.

Attendance for the workshop is free but limited to groups participating in the Accelrys/MSI software program. Registration is required. Limit of one member per group.

For information about registration please contact:

Dr. Jerome Baudry

Research Scientist

Rm. 150, Noyes Lab

Tel: 244-3210

Email: jerome@scs.uiuc.edu

The agenda of the workshop is:

Day 1:

9.00 - Welcome

09.15 - Molecular Modelling - An Introduction

09.45 - Cerius2 Software Demo

10.30 - Break

10.45 - Session 1 - Hands On Exercises

Visualisation and Building with Cerius2

12.30 - Lunch

13.30 - Theory Lecture 1

Molecular Mechanics

14.00 - Theory Lecture 2

Periodic Boundary Conditions and Amorphous Cells. Modelling soft materials

14.30 - Session 2 - Hands on Exercises

Minimisation, Dynamics and Conformer Searching

16.30 - Wrap up.

Day 2:

09.00 - Welcome

09.15 - Theory Lecture

Quantum Mechanics

10.15 - Session 3 -Hands on Exercises

Quantum Mechanics and Analytical Tools

12.00 - Lunch

13.00 - Materials Studio - Modelling on the PC

Talk and Hand on Exercises