On Wednesday, January 28, 2015 at 8:46:59 AM UTC+10, 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 >
ANNouncement, exactly as you have used it. Cheers Lex > > >
