Introduction to MS Modeling 3.0

 

Two day workshop on September 6-7, 2004

in ICM, Warsaw University, Poland

(satellite event to E-MRS Fall Meeting 2004)

 

 

MS Modeling 3.0 is Materials Studio® ’s suite of modeling and simulation tools that can be applied in computational materials science in both commercial and academic R&D. It can be used in the analysis of products and processes from nanotechnology to bulk chemical production, as it provides tools for the study of materials at various length and time scales.

 

MS Modeling 3.0 products enable researchers to:

·    construct models and predict properties of molecules, crystalline materials, and polymers

·    simulate the properties of gas phase, solvent and solids (including interfaces and surfaces) with density functional theory quantum mechanical codes

·    predict structures and properties with molecular mechanics and dynamics methods

·    study the long length and time behavior of complex fluid systems

·    simulate the phase diagrams

·    simulate powder diffraction patterns, with indexing and refinement capabilities

·    identify compounds with optimal physicochemical properties

 

This workshop provides an introduction to the functionality in Materials Visualizer, the core module in the MS Modeling 3.0 suite of software. Participants learn how to use sketching and building tools allowing them to build a range of structures from simple molecules to crystal interfaces.

 

Participation in the workshop is free of charge and the number of participants is limited by the size of the teaching laboratory.

 

Agenda

First day:

  1. Introduction — short story about Accelrys, Inc. and Materials Studio® software
  2. MS Modeling 3.0 modules and their capabilities
  3. Hands-on tutorials:
    1. defining projects
    2. sketching simple molecules and crystals
    3. sketching interfaces and surfaces, docking molecules onto surfaces
    4. building polymers

Second day:

  1. Introduccion to Accelrys Force-Field and Quantum modeling techniques
  2. Hands-on tutorials:
    1. Calculating the miscibility of  two polymers
    2. Geometry optimization for solids using the Density Functional Theory (DFT) code Dmol3
    3.  Transition State searching using Dmol3
    4. Predicting the lattice parameters of AlAs using the plane-wave DFT code CASTEP

 
 

 

 

 

 

 

 

 

 

 

 

Date:                   September 6-7, 2004 (Monday and Tuesday), from 10 a.m. to 4 p.m.

Location:            Site ICM /G, Warsaw University, Zwirki i Wigury 93, room 3083 (3rd floor)

Teachers:           Dr. Maria E. Grillo and Dr. Jacek Piechota

Registration:      jp@icm.edu.pl

 

 

 

Screenshot of Materials Visualizer, the core MS Modeling 3.0 product.

 

 

 

 

Screenshot of CASTEP, a density functional theory quantum mechanical code.