Chemistry 215 - Molecular Simulation
Winter '99
Instructor : Prof. S.C. Tucker (CHEM 163E; sctucker@ucdavis.edu)
Course Outline :
Overview
Basic Unix Commands
Fortran
and m.d.f
Program Outline
Molecular Simulation
Relevant Statistical Mechanics
Sampling States
Truncated
Potentials and Periodic Boundary Conditions
Initialization
How to Generate Random Numbers(Aside)
Equilibration
Liquid Structure
Relation
of Thermodynamics and Structure
Integrators
Constant Temperature
Dynamics
Computing
Autocorrelation Functions
Autocorrelation Functions - Example
Relation
to Transport Properties
Homework :
Homework #1
Homework
#2
Homework
#3
Homework
#4
Homework
#5
Homework
#5 - Graph
Homework
#6
Homework
#7
Homework
#7 - Cv(t)
Programs :
Initial md Code
Random
# Generator
Gaussian
Deviate
Input
for initial code
Note: All documents are in .PDF format and require Adobe Acrobat to be read
All contents copyright 1999 Susan C. Tucker