This is a place for random bits and bobs. Included are a few tutorials, as well as some handy tips and tricks.



PostScript is a fantastic tool for producing small, portable, and high quality vector graphics. Here I discuss how to use PostScript to render images of two-dimensional molecular systems from a collection of simple vector primitives.


Structural order parameters (the easy way)

Structural order parameters for atomistic systems typically require the computation of pesky trigonometric functions such as sines and cosines which are computationally slow. However, with the use of a few simple tricks it's possible to efficiently calculate order parameters on-the-fly within the integration loop of any molecular dynamics code.