‘Molecular Simulation and Design Framework’

Software suite expedites reproducible computer simulations

Jul. 8, 2020— Science moves forward when researchers verify their and others’ results. “Reproducibility in scientific research is a prominent issue, and molecular simulations, which play an important role in many subfields of science and engineering, pose particular computational challenges,” said Peter Cummings, associate dean for research and John R. Hall Professor of Chemical Engineering. To address...