36 citations · 39 across the 3 of their papers we have counts for
3 papers
Girsanov reweighting for simulations of underdamped Langevin dynamics. Theory
Stefanie Kieninger, Simon Ghysbrecht, Bettina G. Keller
The critical step in a molecular process is often a rare-event and has to be simulated by an enhanced sampling protocol. Recovering accurate dynamical estimates from such biased si…
GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms
Stefanie Kieninger, Bettina G. Keller
Two of the most widely used Langevin integrators for molecular dynamics simulations are the GROMACS Stochastic Dynamics (GSD) integrator and the splitting method BAOAB. In this let…
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…