Md

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill md

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

Copied from the file, not written here

The file declares its own license as MIT. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.0 KB, 138 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.