# Md

> Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.

- Skill: `jinzhezenggroup/md-4` (Agent Skill)
- Install (CLI): `npx skillmds@latest add jinzhezenggroup/md-4`
- Raw SKILL.md: https://api.skillmd.com/api/skills/jinzhezenggroup/md-4/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Productivity
- License: MIT
- Author: jinzhezenggroup (https://skillmd.com/u/jinzhezenggroup)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/jinzhezenggroup/md-4

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# ASE MD Workflow (Subskill)

## Scope

This subskill prepares MD workflow tasks only.

It should generate:

- ASE MD workflow script
- ensemble/integrator/thermostat settings
- trajectory/output policy

## Must provide

- structure input
- selected backend adapter
- timestep and number of steps
- ensemble intent and temperature policy

## Usually should be explicit

- pressure/barostat policy when relevant
- initial velocity policy
- checkpoint/restart policy

## Expected output

1. MD workflow script/layout
1. MD control summary
1. assumptions and unresolved choices
1. handoff note to `dpdisp-submit` if execution is requested