Wonderful - I was planning to ask on this list whether anybody is planning
such a package.
Christoph
On Tuesday, 27 January 2015 22:46:59 UTC, Luthaf wrote:
>
> 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 makes it easy to write new algorithms, experiment with them, and
> combine algorithms in all the fancy ways you 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
> already implemented :
> - 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) gives me 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: What does the ANN in the title mean ? It seems to be everywhere, but I
> don't have any clue about its meaning
>
>
