| 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
- MD-task input layout
- MD control summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submit if execution is requested
