2 papers
physics.ed-ph2024
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
physics.chem-ph2024
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
Thorben Fröhlking, Valerio Rizzi, Simone Aureli +1
Path-like collective variables can be very effective for accurately modeling complex biomolecular processes in molecular dynamics simulations. Recently, we introduced DeepLNE, a ma…