Hi julians !
I am very happy to announce the release of Jumos, a Julia package for
molecular simulations.
You can find the code here: https://github.com/Luthaf/Jumos.jl, and the
documentation is hosted by readthedocs :
http://jumos.readthedocs.org/en/latest/.
This package aims at being as extensible as possible. Every algorithm is
a type that can be subtyped and changed at runtime, during the simulation.
This makesit easy to write new algorithms, experiment with them, and
combine algorithms in all the fancy waysyou can imagine.
Presently, only molecular dynamic is implemented, but I am planning to
add energy minimisation, and trajectory replay from files (maybe
monte-carlo simulations if I find some time). A handful of tools are
alreadyimplemented :
- Velocity-Verlet and Verlet integrator;
- Lennard-Jones and Harmonic potential;
- User-defined potentials;
- RDF and density profile analysis;
- Berendsen thermostat;
- Velocity-rescale thermostat;
- Temperature and energy computations.
And a lot more are planned: https://github.com/Luthaf/Jumos.jl/issues.
If you want to help, contributions are very welcome ! Just pick up an
issue or create a new one as a feature request.
The first benchmark (against LAMMPS) givesme a speed 80 times slower
than LAMMPS. This is already great for a dynamic language, but there is
still room for improvement !
Any feedback on the implementation is also very welcome.
Regards
Guillaume
PS: Whatdoes the ANNin the titlemean ? It seems to be everywhere, but I
don't have any clue about its meaning
