Tutorial 03 | Separating CREST Conformers & Making Input Files with Python Scripts
Welcome to Tutorial 03 of the Conformational Analysis Series! 🐍
In this video, I show you how to separate the conformers generated by CREST using my custom Python scripts (available on GitHub). After separating the conformers, I also demonstrate how to automatically generate input files for further optimization and property calculations using another Python script from my repository.
Link to my repository: https://github.com/i4hashmi/Python_Sc...
✅ What you’ll learn in this tutorial:
How to separate conformers from CREST results
Using custom Python scripts for automation
Preparing input files for DFT and property calculations
Streamlining your conformational analysis workflow
👉 Don’t miss the next tutorials on DFT optimization, NMR predictions, and Boltzmann averaging!
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