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Showing 2022 · physics.comp-phShow all
2 papers · 2 filters
physics.comp-ph2022★ 2 cited
Sampling Rare Event Energy Landscapes via Birth-Death Augmented Dynamics
Benjamin Pampel, Simon Holbach, Lisa Hartung +1
A common problem that affects simulations of complex systems within the computational physics and chemistry communities is the so-called sampling problem or rare event problem wher…
physics.comp-ph2022★ 28 cited
Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution
Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron +1
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampli…