LAMMPS
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Related Articles from SNS
Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case
arXiv:2606.02319v1 Announce Type: new Abstract: The complexity of biomolecular simulations has substantially increased the demand for High-Performance Computing (HPC) infrastructures, particularly in molecular dynamics and coarse-grained modeling. This work presents a systematic performance and scalability analysis of the LAMMPS simulator for coarse-grained biomolecular simulations, using the antimicrobial peptide Tritrpticin (PDB ID: 1D6X) as the experimental workload. Pure MPI and hybrid...
Light-induced quantum friction of carbon nanotubes in water
Abstract Friction slows down moving objects at both macroscopic and microscopic scales1. At the electronic level, quantum friction describes direct transfer of momentum between a liquid and the electrons of a solid2. Owing to its microscopic nature, this phenomenon remains experimentally challenging to capture3.
SIGA: Self-Evolving Coding-Agent Adapters for Scientific Simulation
arXiv:2606.09774v1 Announce Type: new Abstract: Advanced scientific simulators expose specialized input languages that turn simulation goals into executable configurations, but learning them can cost domain scientists hours to days. We study simulator setup as a problem of agent-tool interface grounding: what minimal simulator-specific adaptations are needed for an off-the-shelf coding agent to operate real scientific software?