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physics.chem-ph2026
Generalized Path Reweighting and History-Dependent Free Energies
Titus S. van Erp, Daniel T. Zhang, Elias Wils +2
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD)…
physics.chem-ph2022★ 10 cited
Enhanced path sampling using subtrajectory Monte Carlo moves
Daniel T. Zhang, Enrico Riccardi, Titus S. van Erp
Path sampling allows the study of rare events like chemical reactions, nucleation and protein folding via a Monte Carlo (MC) exploration in path space. Instead of configuration poi…