Releases: m3g/ComplexMixtures.jl
Releases · m3g/ComplexMixtures.jl
0.0.193
0.0.190
Wrap coordinates relative to the origin. This is necessary to speedup calculations,
as the wrapping of coordinates to compute distanes will be only necessary for cells
at the borders of the simulation box. Not having the compute minimum images between
pairs of atoms actually speeds up the calculations significantly, because the calculation
of pairwise distances is the most repeated calculation
- Changed version file to 20.190
- removed unused files
- added wrapping of coordinates in initcells
0.0.188
Linked cell method is working fine. Needs to be generalized for multiple solutes, and the self version must be implemented. This version contains still the "linkedcells_v1" set of files, and many test-example files that will be removed in the future.