In the final article of this How To series, we'll be looking at how basic characterisation of a polymer structure. The previous article detailed how to make a polymer, now we've got to get some useful values from it to help guide materials research. If you've enjoyed these articles, follow me here for more molecular dynamics (MD) and materials science content in the future.

Previously, we've looked at how to setup the pieces for a simulation, and how to design the simulation to get useful results. Now we get to run the simulation! In this article we cover methods of creating a polymer network, and some of the tools in the LAMMPS ecosystem that can help you to create your own networks. This is continuing my series on molecular modelling for materials science, so follow along for more tutorials.

The previous article talked about what parts need to be considered to setup a molecular modelling simulation. In this article, I'm taking a look at how to design a simulation: may it sounds similar to setup, but by the end of this you'll see how design tackles simulation on a grand scale!

We saw in the first blog post how a tool like molecular dynamics (MD) can help support materials discovery. This time, I'm going to dive into world of software that can help you model materials, and the different stages that make up the pre-processing of an MD simulation.

Molecular modelling has the potential to revolutionise materials science, in the same way it has changed the pharmaceutical industry. However, it can be hard to pin down what modelling means for materials science, and just how it can benefit researchers. In this first article in a series on molecular simulation, I dive into the topic and shed some light on the potential of modelling.