PyRETIS 3: Conquering rare and slow events without boundaries - Vervust, Wouter; Zhang, Daniel T.; Ghysels, An; Roet, Sander; van Erp, Titus S.; Riccardi, Enrico (Journal of computational chemistry, 2024)
Keywords: Algorithms; Clustering; Computer simulation; Machine learning; Metastable state; Modular structures; Sampling; path sampling; PyRETIS; rare event; kinetics; slow event; Python