Jumos is a Julia package for molecular simulation and analysis. This package is still in a very alpha stage of development, and even if it might already be used for simple simulations, it have NOT been tested in all the possibles cases. Moreover, the API can change at any time without any notice.
This package aims at being as extensible as possible. Every algorithm can be replaced and selected for each step. More than that, you can easily write new algorithms, and experiment with them.
- Use your own potentials simply by providing a function;
- Develop new algorithms for molecular dynamic with ease;
- Run dynamic molecular dynamic from the REPL;
- Perform basic analysis of the run, and write your own analysis tools;
- Read and analyse trajectories from previous run.
Jumos needs the nighlty version (0.4) of Julia. Then, enter the following at the REPL:
julia> Pkg.add("Jumos")
julia> using Jumos # And then get started by importing the package
The documentation is kindly hosted by ReadTheDocs. Many thanks to them !
Their is a first run example in the
documentation,
and some other example scripts in the example folder.
All this code brought to you under the termes of the Mozilla Public Licence v2.0.