Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/atomistic-workflows/ase/ase-workflows/md" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-md && rm -rf "$T"

manifest: atomistic-workflows/ase/ase-workflows/md/SKILL.md

source content

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

MD workflow script/layout
MD control summary
assumptions and unresolved choices
handoff note to
```
dpdisp-submit
```
if execution is requested