__pycache__/
*.pyc
*.pyo

# Virtual environment
venv/
.venv/
env/

# IDE
.vscode/
.idea/
*.swp
*.swo

# Simulation outputs
#*.traj
#*.xyz
#*.log
#*.pdb
#!data/geometries/*.pdb

# Project output directories
inputs/
packed/
nvt/
npt/
anneal/
analysis/
vmd/

# OS
.DS_Store
Thumbs.db

# Colab tunnel connection details (contains a live auth token)
.colab_runtime.json