2 papers
physics.chem-ph2020
Markov models from the Square Root Approximation of the Fokker-Planck equation: calculating the grid-dependent flux
Luca Donati, Marcus Weber, Bettina G. Keller
Molecular dynamics are extremely complex, yet understanding the slow components of their dynamics is essential to understanding their macroscopic properties. To achieve this, one m…
physics.chem-ph2019
Dynamical reweighting methods for Markov models
Stefanie Kieninger, Luca Donati, Bettina G. Keller
Markov State Models (MSM) are widely used to elucidate dynamic properties of molecular systems from unbiased Molecular Dynamics (MD). However, the implementation of reweighting sch…