You must be flexible enough to be trained, Mr. Dynamics simulator.

ABSTRACT

This article highlights two major problems associated with molecular dynamics studies poor parameterization of systems and misleading interpretation of data. To address these issues, we advocate for meticulous system parameterization and careful interpretation of statistics within the framework of the study system, with a focus on high-quality and rigorous simulations. Our letter aims to encourage the adoption of the best practices in the field.