Md

jinzhezenggroup/md

Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.

268 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

ASE MD Workflow (Subskill)

Scope

This subskill prepares MD workflow tasks only.

It should generate:

ASE MD workflow script
ensemble/integrator/thermostat settings
trajectory/output policy

Must provide

structure input
selected backend adapter
timestep and number of steps
ensemble intent and temperature policy

Usually should be explicit

pressure/barostat policy when relevant
initial velocity policy
checkpoint/restart policy

Expected output

MD workflow script/layout
MD control summary
assumptions and unresolved choices
handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/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.