LAMMPS — маршрутизация молекулярной динамики

★ 7.5 · general

lammps is a Claude Code skill that routes LAMMPS molecular dynamics requests to the appropriate force-field-specific sub-skill. When the user requests a DeePMD (machine-learning) potential or DP-MD, the skill dispatches to `deepmd/SKILL.md`; for reactive MD with ReaxFF — combustion, oxidation, bond breaking — it routes to `reaxff/SKILL.md`; standard force fields such as EAM, Tersoff, and Lennard-Jones are handled directly by CatGo's built-in MD engine via `catgo_workflow_engine`. Shared policies enforced across all routes include correct unit systems (`metal` for DeePMD, `real` for ReaxFF), timestep consistency, mandatory `dump` commands for trajectory output, `thermo` monitoring, and periodic restart file writing. The skill requires LAMMPS installed on an HPC cluster with the relevant packages compiled in.