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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
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