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
- MD workflow script/layout
- MD control summary
- assumptions and unresolved choices
- handoff note to
dpdisp-submitif execution is requested