There are multiple reasons that the potential benefits of molecular simulation for property prediction and materials design have not been fully realized. As computer power increases, computational cost has become less important as one of these limiting factors. Instead, the main limiting factors now include the significant expertise required to generate useful results, poor interoperability of molecular simulation programs, lack of robustness of codes, lack of validation with respect to experiment or previous simulations, and lack of reproducibility across the available simulation codes. This session focuses on proposed solutions to or explorations of these new limiting factors.

Computational Molecular Science and Engineering Forum