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.

jinzhezenggroup Updated

File contents

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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/atomistic-workflows/ase/ase-workflows/md commit 857d410664

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/md-4