ATESA: An Automated Aimless Shooting Workflow.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00543
Abstract: Transition path sampling methods are powerful tools for studying the dynamics of rare events in molecular simulations. However, these methods are generally restricted to experts with the knowledge and resources to properly set up and… read more here.
Keywords: automated aimless; aimless shooting; atesa automated; transition path ... See more keywords