Physics 171.635: Molecular Simulation

Spring Semester, 2007

Due March 22

1) Exercise 13, parts 1, 2, 3 and 4.

Part 1 just involves finding the value of B required to make the energy, force and force derivative continuous.

2) Pick your favorite MD code and consider a Lennard-Jones fluid at unit temperature and density 0.85 in reduced units. Use of order 1000 atoms and equilibrate the fluid for at least 10,000 time steps before taking data. Compare the velocity autocorrelation function for a microcanonical run with that from Nose-Hoover simulations with various values of the parameter Q. If your code has another thermostatting algorithm you might want to explore it too.