v0.1.0 to v0.1.0

---

name: md

description: Prepare DFTB+ molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories using DFTB+.

compatibility: Requires a user-provided structure, valid Slater-Koster parameter files, and runnable DFTB+ environment.

catalog-hidden: true

metadata:

author: qqgu

version: 0.1.0

repository: https://github.com/dftbplus/dftbplus

---

# 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

1. MD-task input/script layout

1. MD control summary and assumptions

1. unresolved choices for confirmation

1. handoff note to `dpdisp-submit` if execution is requested