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gmxapi Python interface for GROMACS.

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gmxapi Python interface for GROMACS.

gmxapi provides Python access to GROMACS molecular simulation tools. Operations can be connected flexibly to allow high performance simulation and analysis with complex control and data flows. Users can define new operations in C++ or Python with the same tool kit used to implement this package.

This Python package requires a compatible GROMACS installation with the API libraries and headers.

See http://gmxapi.org/ for details on installation and usage.

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