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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
HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representations
Daniele Angioletti, Stefano Raniolo, Vittorio Limongelli
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. W…