Molecular dynamics for a Lennard-Jones system (in C++):

1) prepare a function that reads in the input variables of a molecular dynamics simulation of a Lennard-Jones system. The input variables are: temperature, density, number of particles, a flag to find out the type of lattice, ex: simple cubic, face-centered cubic, body-centered cubic (later as well the number of time steps).

2) prepare a function that sets up the initial place of a molecular dynamics simulation.

3) prepare a function that sets up the initial velocities of a molecular dynamics simulation.

4) prepare a molecular dynamics algorithm mainly based on the Verlet algorithm.

Compute the average kinetic energy, potential energy and their standard deviations. As well produce plots of the kinetic, potential and total energies and check whenever energy is conserved.

Monte Carlo for a Lennard-Jones system (in C++):

Based on set-up for the molecular dynamics program, prepare a Monte Carlo code for the Lennard-Jones system.

Compute the acceptance ratio. Compute the average potential energy and compare it to the outcome of a molecular dynamics run with similar parameters (that is, density, number of atoms and temperature).