**THIS DOCUMENTATION IS ONLY AVAILABLE FOR INTERNAL TESTING. ACCESS TO MDMC IS CURRENTLY RESTRICTED.** MDMC Documentation ================== MDMC is a Python package for optimising classical molecular dynamics (MD) potential parameters by refining against experimental data, particularly dynamical data such as the dynamic structure factor. The refinement uses derivative free optimisation algorithms, e.g. Monte Carlo (MC). See :ref:`introduction-label` and :ref:`installation-label` to start using MDMC. MDMC was originally developed at the ISIS Neutron and Muon Source, Chalmers University, the European Spallation Source, and the University of Copenhagen. Python ------ Python is a powerful high level programming language which has a simple syntax, which is why it is commonly used for scripting. Detailed knowledge of Python is **not** required to run MDMC, however a basic understanding will make setting up refinements quicker and scripts more flexible. There is a short introduction to Python `here `_. Contributing to MDMC -------------------- MDMC is open source and we welcome contributions to the project. Please see :ref:`contributing-label` for more details on how to contribute. Acknowledgements ---------------- Funding for the development of MDMC has been provided by the Swedish Research Council under grant 2016-06954, the ISIS Neutron and Muon Source and the University of Copenhagen. Indices ------- * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. toctree:: :maxdepth: 3 :numbered: :hidden: :caption: Overview pages/introduction pages/installation pages/simulations pages/parameter-refinement pages/contributing .. toctree:: :maxdepth: 2 :hidden: :caption: Tutorials tutorials/building-a-universe.ipynb tutorials/read-configurations.ipynb tutorials/units.ipynb tutorials/applying-a-forcefield.ipynb tutorials/solvating-a-universe.ipynb tutorials/molecular-visualization.ipynb tutorials/running-a-simulation.ipynb tutorials/creating-an-observable.ipynb tutorials/selecting-fitting-parameters.ipynb tutorials/running-a-refinement.ipynb tutorials/Argon-a-to-z.ipynb .. toctree:: :maxdepth: 1 :hidden: :caption: Developer Documentation pages/developer/overview pages/developer/coding_standards pages/developer/documentation pages/developer/units pages/developer/testing pages/developer/management pages/developer/containers pages/developer/vscode pages/developer/recipes pages/developer/known_bugs .. toctree:: :maxdepth: 1 :hidden: :caption: Modules pages/modules/common pages/modules/control pages/modules/gui pages/modules/md pages/modules/readers pages/modules/refinement pages/modules/trajectory_analysis