GeometricMD
See https://suttond.github.io/GeometricMD for full details of this package.
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A Geometric Method for Molecular Dynamics based on the Maupertuis principle. A parallel Python script which performs molecular dynamics calculations solving transition path problems. It uses the Atomistic Simulation Environment to describe molecular systems and their calculator to determine forces and potential energies.
Homepage Repository PyPI Python
pip install geometricmd==1.3
See https://suttond.github.io/GeometricMD for full details of this package.
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