The files in this directory are provided as an illustration of how to
implement molecular dynamics integrators and similar algorithms. The
Langevin integrator is therefore intentionally kept simple; it
supports neither fixed atoms nor distance constraints. The algorithm
is taken from Allen&Tildesley (Eq. 9.24).

The core of the integrator is written in C (file
MMTK_langevinmodule.c), with a bit of Python code for parameter
extraction, error checking, etc. (LangevinDynamics.py). The files
ranf.c, ranf.h, and pmath_rng.c contain a random number generator and
are taken without modification from the random number module for
Python written at LLNL.

To compile and link the C module, type

   python setup.py build_ext --inplace

To run the example, type

   python example.py

