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Add commons potentials

Open Luthaf opened this issue 9 years ago • 2 comments

This is a meta-issue about potentials, the code would need a lot of them :

Short range

  • [ ] Morse potential

Biochem potentials

  • [ ] CHARMM
  • [ ] AMBER

Bonds

  • [x] harmonic

Angles

  • [x] harmonic
  • [x] cosine - harmonic

Dihedral angles

  • [x] Torsion
  • [ ] Cosine series

The potential interface should also change to take a vector between two, three or four points and return a vector of the force or the energy.

Luthaf avatar Dec 17 '14 13:12 Luthaf

In relation with #2, the potential code is going to be separated in two :

  • potential functions (the form of the functions)
    • Lennard-Jones
    • Harmonic
    • ...
  • potential compuations (the way to compute the values)
    • directly
    • shifted with cutoff
    • using tables
    • using Ewald's sum

Luthaf avatar Jan 24 '15 18:01 Luthaf

This was done in 9ee0a2f8c9669a26a99ed9100b15979c774d5982

Luthaf avatar Jan 26 '15 23:01 Luthaf