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Hamiltonian and Alias-Free Hybrid Particle-Field Molecular Dynamics

This depository contains a simple python-code implementation of hybrid particle-field molecular dynamics (hPF-MD) that allows one to conserve energy and reduce aliasing by refinement of grid. The code supports monoatom particles of up to two species.

The code is contained in main.py, and input files are named CONF.py. To convert results to unitless units the units.py module is provided.

To try out the code, simply: bash ex.sh

Note that to run the code, the following may need to be installed: pip3 install pmesh pip3 install pfft-python

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