Formic acid + SO3 + H2O (2020) - CP2K RETIS
===========================================

Ab-initio (CP2K) path sampling of the formic-acid-catalysed conversion of
SO3 + H2O towards sulfuric acid.

Paper:
  C. D. Daub, E. Riccardi, V. Haenninen and L. Halonen, "Path sampling for
  atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to
  H2SO4", PeerJ Phys. Chem. (2019).
  https://doi.org/10.7717/peerj-pchem.7


Files
-----
  retis.rst                     PyRETIS 3 input  (pyretisrun -i retis.rst)
  retis.toml                    PyRETIS 4 input  (pyretisrun -i retis.toml)
  orderparameter.CD.v4beta.py   order parameters (SumDist + MinDist; mdtraj)
  cp2k_input/                   CP2K input (cp2k.inp, initial.xyz, basis sets,
                                potentials)


Requirements
------------
  * CP2K (the input uses BLYP/GTH; tested with cp2k.popt)
  * the mdtraj Python package (used by the order-parameter module)


Status
------
CP2K launches and runs the DFT (SCF + MD) and the order parameter is computed.
A single DFT step is expensive; reduce "steps" (and use enough cores) for a
quick check, or run on HPC for production.

The published run restarted from a path that is not included here, so this
input kicks from the bundled initial geometry instead (method = kick). It
runs, but is not expected to reproduce the published trajectory exactly.


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