PyCaret 4.0 is a ground-up architectural revamp. It now lives on main. The 3.x release line is frozen on PyPI as pycaret 3.4.0 (no further commits).

Why it matters: Automation reduces human error, boosts productivity, and frees you from repetitive work so you can focus on what truly matters. Where it works: From file management and web scraping to ...

Disclaimer: I hope this tutorial will be useful to others wishing to run molecular dynamics simulations of membrane proteins with AMBER. However, it is as much for my own reference as a guide to ...