[gmx-users] Regarding protocol of g_lie module

[David van der Spoel]

Den 2017-12-22 kl. 13:26, skrev neha chaudhary:
> Dear users,
> 
> I want to calculate linear interaction energy for my protein-ligand complex
> using g_lie module in Gromacs. I have ran two different simulations of
> ligand, one with protein and other with water. But I am getting same values
> for GBind while using g_lie for both simulations.
> 
> Can anyone help me about the exact usage protocol of g_lie?
> 
> Thanks
> 
Then Delta G = 0

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se