cc-a/alchemical_animations

Small project providing animated illustrations of dual and single topology alchemical perturbation techniques.

A small project providing animated illustrations of dual and single
topology alchemical perturbation techniques. Originally written for a
conference talk and now released in the hope that it might be useful
for teaching purposes.

Provides two scripts, single_topology.py and dual_topology.py,
that provide the respective animations when run. Also contains
some pdb files defining the system animations and base.py
containing some common code for both scripts.

How to run -
python single_topology.py
python dual_topology.py

Dependencies -
numpy
vpython