GROMACS now runs multi-GPU DeePMD inference for molecular dynamics, reaching 40-66% strong scaling efficiency up to 32 devices on a 15k-atom protein system with over 90% time in inference.
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Simulations find that graphene stabilizes hydrogen-bonded beta-sheet and Kevlar molecular layers up to 800 K, implying graphene can raise the thermal stability of Kevlar fibers.
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Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS
GROMACS now runs multi-GPU DeePMD inference for molecular dynamics, reaching 40-66% strong scaling efficiency up to 32 devices on a 15k-atom protein system with over 90% time in inference.
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Influence of a graphene substrate on the stabilization of molecular systems with hydrogen bonds
Simulations find that graphene stabilizes hydrogen-bonded beta-sheet and Kevlar molecular layers up to 800 K, implying graphene can raise the thermal stability of Kevlar fibers.