lammps-reaxff
OfficialRun LAMMPS ReaxFF MD with input templates.
Education & Research#molecular-dynamics#input-template#lammps#reaxff#qeq#force-field#simulation-setup
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill enables researchers to set up, validate, and run reactive molecular dynamics simulations in LAMMPS using the ReaxFF potential, along with generating annotated input scripts and QEq configuration.
Core Features & Use Cases
- LAMMPS + ReaxFF setup: generate input.lammps templates with pair_style reaxff and pair_coeff mappings, and configure QEq.
- Ensemble and diagnostics: supports NVE/NVT/NPT ensembles, basic diagnostics and species analysis hooks.
- Use Case: a user wants to run a short ReaxFF MD to study reactive event pathways in a CO/H system, with charges and QEq.
Quick Start
Run a guided ReaxFF MD template generation and review the input.lammps file, then customize for your data.
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: lammps-reaxff Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#lammps-reaxff Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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