md

name	md
description	Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
compatibility	Requires a user-provided structure, suitable CP2K basis/potential files, and runnable CP2K environment.
license	GPL-3.0-only
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"}

CP2K MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

• MD-capable CP2K input
• ensemble/integrator/thermostat controls
• trajectory/output policy

It should not submit or execute jobs.

Must provide

• structure input
• basis/potential set choice
• timestep and number of steps
• ensemble intent (NVE/NVT/NPT)
• temperature/pressure control policy

Usually should be explicit

• initial velocity policy
• output stride for energies/trajectory
• charge/spin and SCF policy

Expected output

1. MD-task input layout
2. MD control summary and assumptions
3. unresolved choices for confirmation
4. handoff note to dpdisp-submit if execution is requested