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physics.comp-ph2023★ 22 cited
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…
physics.comp-ph2021
Exploring the Potential of Parallel Biasing in Flat Histogram Methods
Shanghui Huang, Michael J. Quevillon, Ernesto C. Cortés-Morales +1
Metadynamics, a member of the `flat histogram' class of advanced sampling algorithms, has been widely used in molecular simulations to drive the exploration of states separated by…