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Md

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/md

Agent skills to run computational-chemistry tasks, used in OpenClaw

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

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What its author says it does

Copied from the file, not written here

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.

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, 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

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

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