(595h) What's the Molecular Simulation Checklist? Automating Both the Simulation and Research Choices to Achieve Better Robustness and Reproducibility
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Wednesday, November 16, 2016 - 5:30pm-5:35pm
What might be the molecular simulation best practices checklists? I discuss efforts to develop such checklists. Some such checklists would be used for validating software and simulation procedures. For example, simple automated analysis procedures can allow statistical determination of proper sampling according to a desired thermodynamic ensemble, as well as identifying ranges of input parameters that give results inconsistent with the expected results. Other checklists should be be aimed at practitioners, identifying what choices to make (or not make) to maximize the chance of yielding reproducible results.