Molecular Simulation - Chem Eng I5800

Course outline

Textbooks:
Allen & Tildesley
Frenkel & Smit

Statistical Mechanics:
short statistical mechanics review
Baierlein, Thermal Physics
Kittel & Kroemer, Thermal Physics
Styer, Statistical Mechanics

Lecture notes:
Lecture Aug. 28-9
Lecture Sept. 4
Lecture Sept. 11
Lecture Sept. 18
Lecture Sept. 25
Lecture Oct. 9
Lecture Oct. 16
Lecture Oct. 23
Lecture Oct. 30
Lecture Nov. 6
Lecture Nov. 13
Lecture Nov. 20

Random number generators
(from Numerical Recipes by Press et al.)
ran0
ran1
ran2

LJ NVT Monte Carlo code
fortran code
common file
input data

LJ NpT Monte Carlo code
fortran code
common file
input data

MD codes
Velocity Verlet code
predictor-corrector code

Homework:
Problem Set 1: (1) Assignment
                         (2) Solution
Problem Set 2: (1) Assignment
                         (2) Solution
Problem Set 3: (1) Assignment
                         (2) Solution
Problem Set 4: (1) Assignment
                         (2) Solution
Problem Set 5: (1) Assignment
                         (2) Guide
                         (3) diatomic tar file
                         (4) rdf tar file
Problem Set 6: (1) Assignment
                         (3) block variance tar file
Problem Set 7: (1) Assignment
Problem Set 8: (1) Assignment
Problem Set 9: (1) Assignment
                         (2) Langevin thermostat
                         (3) Surface tension
Problem Set 10: (1) Assignment