Lennard Jones Potential

The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.

Legacy Software and gfortran-10

A recent update to the gfortran program is breaking compiliation of many legacy software packages. I will describe the underlying cause and possible mitigation strategies.

Using py3Dmol

py3Dmol is a convenient python model for visualizing molecules inside python notebooks. Here I will provide a tutorial for using py3Dmol, including some advanced features.

Playing with Pandemic Models

The ongoing COVID-19 pandemic provides some opportunity to explore discrete event modelling with python.

Eigenvectors from Eigenvalues

A recent paper by Denton et al. revealed an interesting fundamental relationship between the eigenvalues and eigenvectors of a matrix. I will describe their findings and explore how it might be applied.