Beginner's Guide - Argon

Step-by-step set up of a simple simulation, recommended for first-time users of the code

20 minutes

Summary

Liquid argon isn’t a particularly exciting system, but it has been measured experimentally by neutron scattering, and it serves as an excellent example to introduce some of the basic workflows of Dissolve. This example will show you how to set up a complete working simulation from scratch, with the purpose to simulate liquid argon at 85 K and compare the simulation to reference neutron data from “Structure Factor and Radial Distribution Function for Liquid Argon at 85 °K”, J. L. Yarnell, M. J. Katz, R. G. Wenzel, and S. H. Koenig, Phys. Rev. A 7, 2130.

Preparation

Download the example data as a zip or tar.gz and unpack it if you haven’t done so already. Alternatively, download the data files listed below and save them to a location of your choice.

Neutron data file: yarnell.sq

Save your input file under a sensible name in same directory as the example data

Let's begin!

Beginner's Guide - Argon

Summary

Preparation

Step 1 - Creating a Species

Step 2 - Set up a Forcefield

Step 3 - Add a Configuration

Step 4 - Set up the Simulation

Step 4a - Evolve the System

Step 4b - Calculate g(r) and S(Q)

Step 5 - Equilibrate the System

Step 6 - Next Steps