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Md

jinzhezenggroup/computational-chemistry-agent-md

Prepare ABINIT 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 controls.

295 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
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

ABINIT MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

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

It should not submit or execute jobs.

Must provide

  • structure input
  • pseudopotential 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-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.