GitHub - cc-a/alchemical_animations: Small project providing animated illustrations of dual and single topology alchemical perturbation techniques.

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

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Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
LICENSE		LICENSE
README		README
base.py		base.py
dual_topology.pdb		dual_topology.pdb
dual_topology.py		dual_topology.py
single_topology.pdb		single_topology.pdb
single_topology.py		single_topology.py

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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