MD Equilibration
OfficialAutomate MD equilibration end-to-end.
Authormatsunagalab
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Equilibrates a prepared MD system by performing energy minimization, NVT heating, and NPT density equilibration, producing a production-ready checkpoint (equilibrated.chk) for handoff to MD production.
Core Features & Use Cases
- End-to-end MD equilibration: minimization, heating, and density stabilization with compatible checkpoints for production.
- DAG-based workflow: create a dedicated eq node and hand off equilibrated.chk to production for seamless progression.
- Use Case: A researcher with a solvated system can run a single DAG to produce a ready-for-production checkpoint and reproducible results.
Quick Start
Create an eq node for your job and start the equilibration workflow using MDClaw.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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: MD Equilibration Download link: https://github.com/matsunagalab/mdclaw/archive/main.zip#md-equilibration Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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