[gmx-users] interaction energy between the ligand and protein

[Mark Abraham]

Rui Li wrote:
> Hello!
> 
>  Can I estimate the inhibit capability by interaction energy between the ligand
> and protein?

Only about as well as you can estimate the results of a Formula One 
racing season from the marks the drivers got on their drivers license exams.

> And how can I get the interaction energy in Gromacs?

Energy groups. See the manual.

Mark