Overview
This document will instruct a new user how to download, compile, prepare the input files, and run the GOMC molecular simulation code. A basic understanding of statistical physics is recommended to complete this tutorial.
To demonstrate the capabilities of the code, the user is guided through the process of downloading, compiling a GOMC executable, and preparing input files such as PDB, PSF, Parameter, and Configuration file. Executable is then used to calculate the saturated vapor and liquid equilibria (VLE) using Gibbs Ensemble Monte Carlo on systems of pure isobutane (R600a), a branched alkane that whose application as a refrigerant/propellant is increasing. The Transferable Potentials for Phase Equilibria (TraPPE) united atom (UA) force field is used to describe the molecular geometry constraints and the intermolecular interactions.