MDreac was one of my project as graduate student at RUC. The program simulates a mixture of simple liquids at at molecular level. The moleculues are modelled as Lennard-Jones particles, and the mixture will undergo a phase separation at low temperatures. A simple oscillating chemical reaction mechanism is overlayed, and MDreac was used to study the dynamics and interaction between chemical reactions and phase transitions.
The program was written in Fortran-77 primarily for AIX. I did a parallel version using PVM as middleware, and the primary computer to execute MDreac was a Danish supercomputer (IBM SP2).
You can download the source code: mdreac.tar.gz