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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Sep 17 15:08:09 CEST 2007


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



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