md

name	md
description	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.
compatibility	Requires ASE and a configured backend adapter from `ase/ase-calculators`.
license	MIT
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://gitlab.com/ase/ase"}

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
2. MD control summary
3. assumptions and unresolved choices
4. handoff note to dpdisp-submit if execution is requested