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MDAnalysis is a Python library to analyze molecular dynamics trajectories.
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x…
the simple alchemistry library
Parallel algorithms for MDAnalysis
Calculation of water/solvent partition coefficients with Gromacs.
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
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