MD Production
OfficialRun production MD with HPC-ready workflows.
Authormatsunagalab
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Running production molecular dynamics simulations is complex and error-prone, requiring careful management of equilibrated checkpoints, HPC submission, and toolchains. This skill provides an automated end-to-end workflow to streamline production runs from eq checkpoints.
Core Features & Use Cases
- Supports explicit and implicit solvent production workflows with the MDClaw CLI.
- Manages node-based workflows including creation of prod nodes, checkpoint restarts, and optional HPC submission.
- Provides clear guidance for extension from existing eq/prod branches and safe restart logic.
Quick Start
Start a production run by selecting a completed eq node and issuing the appropriate mdclaw command to generate a prod node and run the desired simulation time.
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 Production Download link: https://github.com/matsunagalab/mdclaw/archive/main.zip#md-production Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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