Md

jinzhezenggroup/computational-chemistry-agent-dftbplus-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+.

291 tokens

context cost

the whole folder, loaded on every use

files

instructions only

copies elsewhere

how many repositories repackaged it

118

stars on the repo

on the repository, not the skill itself

Install

one command, takes just this skill from the repository

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill md

The instruction itself

5 sections, as written by the author

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-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dftbplus-md from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.