(595h) What's the Molecular Simulation Checklist?  Automating Both the Simulation and Research Choices to Achieve Better Robustness and Reproducibility

Shirts, M. R., University of Colorado Boulder
A recent push in many fields requiring expert knowledge of complex procedures has been to develop checklists for these procedures encoding best practices. For example, airplane pilots use checklists for most flight tasks, and checklists for preventing central line infections in hospitals have resulted in reductions in these infections by more than half in many studies.

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.