The main goal of MDMC is to refine interatomic force fields, using neutron scattering experiment results as reference. This is achieved by running molecular dynamics (MD) simulations iteratively for different force field parameters and minimising the difference between the calculated and experimentally observed properties.
As of 2026, the MD simulations in MDMC are run using OpenMM and the optimisation is driven by CMA-ES. MDMC's own code includes calculators for both pair distribution function (PDF) and the quasielastic neutron scattering results as S(q,w). The same and many other observables can also be calculated using MDANSE.
