Physics 171.635: Molecular Simulations
Spring Semester, 2007

Homework Set 1

1) Chapter 3, Question 8. Eq. 3.5.1 was derived in class. Rederive separating the potential and kinetic contributions to answer the question.

2) Chapter 3, Question 9. Note that the discontinuity in force is also present for the Lennard-Jones potential. Calculate the correction for the energy and pressure from the tail, but don’t worry about the chemical potential.

3) Chapter 3, Exercise 8. To modify the code you’ll need to add an equation for the pressure. This is given in Eq. 4.4.2 and an expression in terms of the pair correlation function g(r) is Eq. 4.5.2. These equations will be derived later in the course. The problem is open ended and points 1, 2 and 4 are most important. You can submit your code and plots or write a brief description of your findings. The Exercise code is at http://molsim.chem.uva.nl/frenkel_smit/Exercises.html. All can be downloaded at once.