Copyright (c) 2022 Miguel A. Caro

This repository contains the materials prepared by Miguel Caro for the teaching demonstration at Aalto University's Chemistry and Materials Science Department for the Soft Matter Modeling tenure-track position.

The demosntration is about matching experiment and simulation. We will use the example of the behavior of an Ar gas. In particular, we will compare the second virial expansion coefficient B2(T) computed from molecular dynamics simulations to values obtained experimentally. The model used for the simulations is a Lennard-Jones potential parametrized from the experimental data by fitting a theoretical expression.

This repository contains code in Fortran, notes (as PDF slides) as well as a web interface written mostly in PHP that is meant for the students to interactively compute individual data points to be discussed during the lecture. The students will be provided with a URL during the lecture to this end.

You can also run the software locally. To build the Fortran code, simply execute ./build.sh. The web interface can be run on an Apache server with local access to vmd, gnuplot and convert (from ImageMagick). For Apache to be able to collect data from users, there must be a file name NVTP.dat in the root directory of the repo writable by the Apache user (usually www-data). If you want to clean up this data, just delete the file's contents without deleting the dile itself.