The field of biomolecular simulation lies at the intersection of biology, chemistry, physics, and computer science. As such, practitioners must develop skills ranging from quantum and statistical mechanics to programming and interaction with high-performance computing environments. Given the availability of numerous tutorials and resources to facilitate the preparation of these simulations, e.g., it is increasingly straightforward to execute the simulations. However, it is not as straightforward to meaningfully and carefully develop biomolecular simulation systems that are methodologically rigorous and answer the biological questions posed. Despite the reduced barriers to performing biomolecular simulations, numerous challenges remain in the proper collection, analysis, reporting, and curation of the associated data. Each of these require expertise in domain-specific concepts.