Water trimer (2020) - 1D double-well model of proton transfer
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A reduced one-dimensional model (internal Langevin engine, double-well
potential) used alongside the water-trimer proton-transfer / PyVisA study.

Paper:
  O. Aaroen, H. Kiaer and E. Riccardi, "PyVisA: Visualisation and analysis
  of molecular simulations with Python", J. Comput. Chem. 42 (2021).
  https://doi.org/10.1002/jcc.26467


Files
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  retis.rst    PyRETIS 3 input   (pyretisrun -i retis.rst)
  retis.toml   PyRETIS 4 input   (pyretisrun -i retis.toml)
  initial.xyz  initial configuration (3 particles, 1D)
  pyvisa_compressed_data.hdf5.zip
               compressed trajectory/analysis data from the published run,
               for inspection and analysis with PyVisA

This case uses the built-in internal engine and potential, so no external
MD engine is needed - it runs on a normal machine.


NOTE on initialisation: fresh "kick" initialisation is slow here, because the
interfaces place the end states (|x| ~ 1.5) beyond the potential wells
(x = +/-1), so closing paths back into a state is a rare event, and the
timestep is small. The published run started from pre-equilibrated paths,
which are not part of these files. For a quick check, reduce "steps".


How to run
----------
  PyRETIS 3:   pyretisrun -i retis.rst
  PyRETIS 4:   pyretisrun -i retis.toml