Jumos.jl
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Add commons potentials
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.
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
This was done in 9ee0a2f8c9669a26a99ed9100b15979c774d5982