Over the last few years, I’ve been involved in writing a flexible, user-friendly, object-oriented (C++), and open-source scientific software package that lets users extend master equation techniques to calculate the time evolution of non-equilbrium molecular quantum state populations during chemical reactions. It’s called MESMER, and it’s reached a stage where it has been successfully applied to a number of published systems.
Since we’ve made it available on SourceForge, our web statistics show that MESMER has nearly 1000 downloads. Given this momentum and user base, we have finally prepared a draft paper describing MESMER, outlining our design principles, the underlying mathematics, and some new statistical mechanics methods unique to MESMER. If you’re interested, have a look at the paper – feedback and comments welcome!