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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 Introduction and Installation 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 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 Contributing to MDMC for more details on how to contribute.
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.