Molecular Dynamics simulation coupled with chemical reactions.

In the directory oldsrc you find my original MDreac software package. I developed the package during my graduate studies, and the algorithms and results are described in my Ph.D. thesis. It is written in Fortran-77 (with a few common extensions), and it is possible to compile it using GNU Fortran v8 or later.

A parallel version is included. It is done using PVM.

A newer - and simpler - version is located in the directory src. It is written in C and was developed as part of a series of feature articles on multicore programming. It was published by the Danish magazine Alt om DATA.

Simulation of granular media (Knudsen gas) in one dimension. Test: granular1d -T 1.0 -t 1.0 -N 100 -n 1000 -d 0.8 -R 0.01 -e 1.0

The package is distributed under GNU General Public License v2. See the file LICENSE for more information.