Best Practices for Foundations in Molecular Simulations [Article v1.0]

Abstract

This LiveCoMS document is maintained online on GitHub at https: //github.com/MobleyLab/ basic_simulation_training; to provide feedback, suggestions, or help improve it, please visit the GitHub repository and participate via the issue tracker. Abstract This document provides a starting point for approaching molecular simulations, guiding beginning practitioners to what issues they need to know about before and while starting their rst simulations, and why those issues are so critical. This document makes no claims to provide an adequate introduction to the subject on its own. Instead, our goal is to help people know what issues are critical before beginning, and to provide references to good resources on those topics. We also provide a checklist of key issues to consider before and while setting up molecular simulations which may serve as a foundation for other best practices documents.