Alchex ⚛⚗😎

(Alk-Ex)

Alchex uses GROMACS to robustly exchange one molecule for another using a method based on Exchange Lipids and removes clashes using the Alchembed method. Documentation is coming soon, but in the meantime, try it out for yourself.

Get started

1. Install Alchex

git clone https://github.com/tomnewport/alchex.git

2. Test installation

import alchex

References

Alchembed

Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries

Elizabeth Jefferys, Zara A. Sands, Jiye Shi, Mark S. P. Sansom, and Philip W. Fowler

Exchange Lipids

Heidi Koldsø