In this laboratory we will learn to use the program Cerius2 from Accelys Inc.
Using the Tutorials - Basics Manual (1), do the following exercises:
a) Basic GUI Functions, pp. 9 - 21
b) Using the 3D Sketcher, pp. 23 - 37
c) Managing Models and More, pp. 39 - 55
After our discussion of molecular mechanics methods, do the following exercise:
d) Basic Molecular Simulation: Minimization & Dynamics, pp. 83 - 90
Example Electronic Energy Calculation: Potential Energy Surface of Butane
For the next laboratory, read Introduction to Computational Chemistry
1) FIX Tutorials - Basics Manual, Cerius2 v2.5, Molecular Simulations Inc., Place, Year