Computational-chemistry-agent-skills 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+.

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 "$T/quantum-chemistry/dftbplus/md" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-md-721af7 && rm -rf "$T"

manifest: quantum-chemistry/dftbplus/md/SKILL.md

source content

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

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