Md

jinzhezenggroup/computational-chemistry-agent-dft-cp2k-md

Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.

297 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

CP2K MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

MD-capable CP2K input
ensemble/integrator/thermostat controls
trajectory/output policy

It should not submit or execute jobs.

Must provide

structure input
basis/potential set choice
timestep and number of steps
ensemble intent (NVE/NVT/NPT)
temperature/pressure control policy

Usually should be explicit

initial velocity policy
output stride for energies/trajectory
charge/spin and SCF policy

Expected output

MD-task input 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-dft-cp2k-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.