Speaker
Franz Lang
(UKRI - STFC)
Description
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)
Co-authors
Anders Markvardsen
(ISIS Facility)
Jan Swenson
(Chalmers University of Technology)
Inna Ermilova
(Department of Physics, Chalmers University of Technology)
