[gmx-users] binding free energy calculation and enegy decomposition in gmx

[Marc Zhang]

Dear gromacs users group

 

I would like to calculate the binding free energy of a ligand to the
receptor and decompose the binding energy onto each residue in the pocket.

 

I have completed this task with MMPBSA. I would like to know whether gmx has
tutorial for such task using other more accurate methods.

 

Could you please suggest how I should proceed, if there is no such tutorial
avaviable.

 

Thanks a lot for your help!

 

Cheers