lammps-md-simulator
LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
它会碰到什么
扫了多少1 个文本文件，2 KB
它会碰到什么不碰外部（只输出文字）
命中总数0 处
命中统计严重 0 · 高 0 · 中 0 · 低 0
这一栏是扫描器报的事实，不是结论。命中多不等于有毒（安全工具、规则库、示例脚本本来就会包含危险写法），命中少也不等于干净。它和你手上的凭据、文件、网络有什么关系，需要你自己看。
技能内容
LAMMPS MD Simulator
Purpose
Provides expert guidance on LAMMPS molecular dynamics simulations, including input script generation, force field selection, and parallel execution optimization.
Capabilities
- Input script generation and validation
- Force field selection (EAM, Tersoff, ReaxFF)
- Boundary condition and ensemble configuration
- Thermodynamic property extraction
- Trajectory file analysis
- Parallel run optimization (MPI/GPU)
Usage Guidelines
- Input Script Generation: Create LAMMPS input files with proper syntax and structure
- Force Field Selection: Choose appropriate interatomic potentials for the system
- Ensemble Configuration: Set up NVT, NPT, or NVE ensembles correctly
- Output Analysis: Process dump files and thermodynamic output
- Performance Optimization: Configure parallel execution for HPC environments
Tools/Libraries
- LAMMPS
- OVITO
- MDAnalysis
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它属于哪个仓库
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原文件路径
library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md