This is a simple NVE molecular dynamics package that is designed to be force-field independent and to couple easily to a range of machine learned force fields. There are three main components of this package:
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md.py: the main md engine. takes a force model as input, which can be any function that computes the forces on all atoms in a structure.
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struc.py: holds atomic coordinates (in angstrom), periodic cell, species, and atomic masses (in amu), and automatically folds atoms back into the primary cell to handle diffusive systems.
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output.py: prints information about the MD trajectory to a text file.