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
File ⇨ New
File ⇨ Save As…
Let's begin!Save your input file under a sensible name in same directory as the example data