PyAutoFEP_Gromacs_FEP

This is a notebook based on https://github.com/luancarvalhomartins/PyAutoFEP, this notebook provide the possibility to run the whole FEP, including its preparation, simulation and analysis by online platforms like Google Colab, especially for people only using windows system.

To successfully use this workflow, you need define all the envrionment variables carefully, inculde Gromacs path, openbabel path (as well as its version), rdkit etc.

It is recommend to use this workflow on a local Linux system, i.e., a local Gromacs

If you want to use it on Goolge Colab, i.e, a Colab version Gromacs, it might be good to first buy Google Colab Pro with terminal access, but this is not manditory.