ABINIT MD (Subskill)
SkillProductivityPrepare CP2K 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/barostat settings.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ABINIT MD (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in quantum-chemistry/dft-cp2k/md/SKILL.md and read by ahel’s review.
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-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
md-jinzhezenggroup- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills