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Mar 20 – 23, 2023
Campus Garching
Europe/Berlin timezone

MDMC: a new program to refine force field parameters against experimental data

Mar 20, 2023, 4:00 PM
Yards 4 - 6 (Fakultät für Maschinenwesen)

Yards 4 - 6

Fakultät für Maschinenwesen

Board: MO-127
Poster Neutron Instrumentation, Optics, Sample Environment, Detectors, and Software Poster Session MONDAY


Franz Lang (UKRI - STFC)


We present a newly developed program that combines molecular dynamics (MD) simulations with an optimisation protocol. e.g. using Monte Carlo (MC) methods, in order to determine the force field parameters values that lead to the best agreement with experimental data. The program is currently focussed on classical MD simulations and quasi-elastic neutron scattering (QENS) data, such as dynamic structure factor measurements. However, the program is designed to be extensible to other simulation engines and measurable data types.

Primary author

Franz Lang (UKRI - STFC)


Anders Markvardsen (ISIS Facility) Jan Swenson (Chalmers University of Technology) Inna Ermilova (Department of Physics, Chalmers University of Technology)

Presentation materials

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