# Md

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

- Skill: `jinzhezenggroup/md` (Agent Skill)
- Install (CLI): `npx skillmds@latest add jinzhezenggroup/md`
- Raw SKILL.md: https://api.skillmd.com/api/skills/jinzhezenggroup/md/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Productivity
- License: LGPL-3.0-or-later
- Author: jinzhezenggroup (https://skillmd.com/u/jinzhezenggroup)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/jinzhezenggroup/md

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# 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