DFTB+ MD (Subskill)
Scope
This skill prepares MD tasks only.
It should generate:
- MD-capable
dftb_in.hsd - thermostat/integrator controls
- trajectory/output policy
It should not submit or execute jobs.
Must provide
- structure input
- SK parameter set choice
- timestep, number of steps, target ensemble intent
- temperature/thermostat policy
- SCC and k-point policies
Usually should be explicit
- initial velocity policy
- output stride for energy/trajectory
- charge/spin policy when relevant
Expected output
- MD-task input/script layout
- MD control summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested