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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.

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Filename, size & hash SHA256 hash help File type Python version Upload date
geometricmd-1.3.tar.gz (10.0 kB) Copy SHA256 hash SHA256 Source None Jul 16, 2015

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