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changelog.md

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v0.2.0

  • Update for PoreMS 0.3.0 and PoreAna 0.2.3
  • Possibility to place molecules in a targeted manner in the pore
  • For a slit pore you can set molecules near the wall to generate a layer on the wall
  • Insertion of the molecules with Gromacs position files

v0.1.2

  • Filling of pores also possible for mixtures (target density can be defined for more than one molecule)

v0.1.1

  • Update for PoreMS 0.2.5 and PoreAna 0.2.2
  • Improved templates
  • Update simulation docs

v0.1.0

  • Initial version