The molecular simulation community currently lacks a dedicated forum for collaborating on the open-source tools used for understanding chemical behaviors, despite a large and growing demand for one. Recent CoMSEF sessions focusing on molecular simulation reproducibility, usability, software engineering, machine learning, and methods advances, would all benefit from hands-on coding workshops where authors can guide learners through the tools they’ve developed, and where our community can more efficiently have the group conversations about library use, community standards, and reproducibility that we need. Hands-on with Molecular Simulation will provide an ideal venue to address this need. Students relatively new to the computational sciences, students and faculty who wish to get practice with recent developments in molecular simulation tools, and investigators building software packages whose visibility would be mutually beneficial to their work and the molecular simulation community will all be served by the proposed workshop.

Computational Molecular Science and Engineering Forum