Reacnetgenerator
jinzhezenggroup/computational-chemistry-agent-skillsRun ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator. Handles LAMMPS dump quirks like x/y/z vs xs/ys/zs by converting to x/y/z (orthorhombic + triclinic supported via reacnet-md-tools). Can infer atomname order from a LAMMPS data file. Runs via local reacnetgenerator if available or via `uvx --from reacnetgenerator ...`. Writes outputs into `out/<input_basename>/` with logs and a summary.
At a glance
This skill is for Research and helps you analyze molecular dynamics trajectories, generate reaction networks from simulations, and process lammps dump files.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/analysis/reacnetgenerator ~/.claude/skills/reacnetgenerator
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
lammpsmolecular-dynamicscomputational-chemistryReaction NetworksTrajectory AnalysisMd Simulations
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