35 citations · 56 across the 4 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2023★ 20 cited
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use…
physics.chem-ph2022★ 1 cited
Stochastic approximation to MBAR and TRAM: batch-wise free energy estimation
Maaike M. Galama, Hao Wu, Andreas Krämer +2
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols…