2 papers
physics.comp-ph2021
Accelerated Simulations of Molecular Systems through Learning of their Effective Dynamics
Pantelis R. Vlachas, Julija Zavadlav, Matej Praprotnik +1
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing t…
physics.comp-ph2018
Bayesian selection for coarse-grained models of liquid water
Julija Zavadlav, Georgios Arampatzis, Petros Koumoutsakos
The necessity for accurate and computationally efficient representations of water in atomistic simulations that can span biologically relevant timescales has born the necessity of…