Md

Prepare DFTB+ molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories using DFTB+.

jinzhezenggroup Updated

File contents

DFTB+ MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

  • MD-capable dftb_in.hsd
  • thermostat/integrator controls
  • trajectory/output policy

It should not submit or execute jobs.

Must provide

  • structure input
  • SK parameter set choice
  • timestep, number of steps, target ensemble intent
  • temperature/thermostat policy
  • SCC and k-point policies

Usually should be explicit

  • initial velocity policy
  • output stride for energy/trajectory
  • charge/spin policy when relevant

Expected output

  1. MD-task input/script 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/dftbplus/md commit 861fd7edbb

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/md