Comparing Benzene Structure

70 - 90 minutes {: .label .label-blue }

Summary

You might always be asking the question “How much does quantity X differ between the equilibrated simulation at the reference forcefield parameters, and the refined simulation at the empirical parameters?”. This is a very fair question, and this example will show how to checkpoint simulation data for comparison later on using some custom workspace graphs. It will also introduce the utility of size factor scaling when dealing with molecular systems containing rings.

You will set up and equilibrate a small liquid benzene simulation before calculating a few properties of interest, and then refine the potential against experimental data and recalculate the properties of interest before graphing both side-by-side. The data are three neutron scattering datasets measured on the NIMROD diffractometer at the ISIS Pulsed Neutron and Muon Source in 2014.

Preparation

Download the example data as a zip or tar.gz and unpack it if you haven’t done so already.

Open the Dissolve GUI

Choose Empty Simulation from the Create section

Save As…

Save your own input file under a sensible name in the benzene directory of the example data

Alternatively, download the data files listed below and save them to a location of your choice.

• C₆H₆: C6H6.mint01
• C₆H₆:C₆D₆ (50:50): 5050.mint01
• C₆D₆: C6D6.mint01