The Center for Accelerating Materials Modeling from SNS Data is accelerating the rate of scientific discovery by integrating modeling into all aspects of the experimental chain, enabling refinement of model parameters such as force fields and allowing researchers to compare model and experimental results in near real time. We have developed a refinement loop using classical molecular dynamics (MD) as modeling technique in combination with quasielastic neutron scattering data from the BASIS instrument, demonstrating the successful refinement of MD force field parameters for LiCl. The developed tools have been successfully used in several projects initiated by SNS users.
