CHM 579 Assignment #3

Monte Carlo

Due on Friday, Feb 21 2020 at 11:59 PM

The objective of this assignment is to be able to run a simple program in the linux environment. These skills will form the basis of future assignments in the class. This assignment is divided into two parts, one for the creation of a basic Monte Carlo program and other for the Lennard-Jones equation of state. The first portion of the assignment will get you familiar with the linux environment and how FORTRAN programs are structured and compiled. The second part is a more realistic computational simulation and serves as a more in depeth introduction to Monte Carlo.

Each half of the assignment has been given its own webpage (linked below). These pages contain a general procedure for their portion of the assignment as well as a discussion section. Please be sure to address all parts of the discussion as your responses to this section are what determine your grade on this assignment.

Basic Monte Carlo Program

Monte Carlo is a method that involves random numbers and probability to solve problems in a variety of areas, including, computational chemistry, computational physics, finance, weather prediction, etc. You can read all about Monte Carlo here and we will also cover this topic in our lectures in detail. Here we want to compile and use a simple monte carlo program in a step-wise manner to understand the process of working in the linux environment, see the details of a simple program written in Fortran, and play with parameters to understand the results. A basic introduction to linux and other items for the linux environment is available here for your reference.

Lennard-Jones Equation of State for a Fluid

In the second half of this assignment, we will build upon the Monte Carlo program described in the first half. Before starting this half of the assingment, please be sure to have a strong understanding of the Linux environment and how to compile the FORTRAN code provided in the links below.

The Assignment

Problems? Questions about the Page or the Class? Contact the instructor