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CHANGELOG.md

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Gromacs Flow Field Changelog

This file will document changes to functionality with the flow field module in particular. They will be listed per Gromacs main version. If relevant, the commit and date will be listed.

2021.2

  • Atom positions and velocities sampled at the same time (2021-07-27 da655ce89c2f09ef5441aa49c07c55d4248b6445)
  • Rebase of output and averaging functions (2021-07-27 c534d4c5d52572a6b634bedf4b3d46ee9a3a12b8)
  • Flow field code moved to 'src/gromacs/flow' (2021-07-27 b7452b189e7d77e96c60cea81629f054d0d48253)

Pre-2021.2

  • Original flow field collection
  • Output format: GMX_FLOW_2