(536e) ATESA: An Automated Aimless Shooting Workflow
- Conference: AIChE Annual Meeting
- Year: 2020
- Proceeding: 2020 Virtual AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Thursday, November 19, 2020 - 9:30am-9:45am
Transition path sampling methods are an indispensable tool for computational study of the dynamics of rare events in molecular simulations. However, access to advanced sampling techniques is generally restricted to experts. ATESA is a new open-source software tool that automates a full transition path sampling workflow based on the aimless shooting algorithm, with a particular focus on extending accessibility to non-expert users who are familiar with the basics of molecular simulations, but not necessarily with programming or advanced sampling methods. Novel contributions to the theory are also described.