reacnetgenerator
OfficialCreate reaction networks from reactive MD data.
Data & Analytics#data-analysis#trajectory-analysis#reacnetgenerator#reactive-md#network-generation#lammps#wrapper-cli
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
ReacNetGenerator processes reactive molecular dynamics trajectories to generate reaction networks and detailed reports, enabling users to decipher complex chemical pathways from MD data.
Core Features & Use Cases
- Run ReacNetGenerator on bond, dump, xyz, or extxyz trajectories to extract species and reaction networks.
- Handle common LAMMPS trajectory issues (e.g., coordinate conventions, PBC) and optionally use the wrapper rng-pipeline or the native CLI.
- Infer atom name ordering from nearby data files and output results into out/<basename>/ with run logs and a summary.
- Provide a choice between wrapper tooling and native CLI flags to suit advanced user needs such as --miso, --nopbc, or --use-ase.
Quick Start
Run the wrapper workflow to analyze a LAMMPS trajectory and inspect the generated outputs in out/.
Dependency Matrix
Required Modules
None requiredComponents
references
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: reacnetgenerator Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#reacnetgenerator Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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