3 papers
physics.comp-ph2026
Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)
Sina Safaei, Parham Rezaee, An Ghysels
We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potenti…
physics.comp-ph2026
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
Wouter Vervust, Elias Wils, Sina Safaei +2
Assessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare a…
cond-mat.soft2021
Asymmetric Assembly of Lennard-Jones Janus Dimers
Sina Safaei, Caleb Todd, Jack Yarndley +2
Self-assembly of Janus (or `patchy') particles is dependent on the precise interaction between neighbouring particles. Here, the orientations of two amphiphilic Janus spheres withi…