Md

Prepare SIESTA 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.

jinzhezenggroup Updated

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SIESTA MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

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

It should not submit or execute jobs.

Must provide

  • structure input
  • basis/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

  1. MD-task input layout
  2. MD control summary and assumptions
  3. unresolved choices for confirmation
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-siesta/md commit de3c2a4290

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/md-3