  Workflows in biomolecular science are very important as they are intricately
intertwined with the scientific outcomes, as well as algorithmic and
methodological innovations. The use and effectiveness of workflow tools to meet
the needs of the biomolecular science community is varied. MolSSI co-organized
a biomolecular workflows workshop in December 2018 with the goal of identifying
specific software gaps and opportunities for improved workflow practices. This
report captures presentations and discussion from that workshop. The workshop
participants were primary tools developers, along with "neutral observers" and
some biomolecular domain scientists. After contextualizing and motivating the
workshop, the report covers the existing roles and emerging trends in how
workflow systems are utilized. A few recurring observations are presented as
recommendations for improving the use and effectiveness of workflow tools. The
tools presented are discussed in Appendix B.
