[gmx-users] Regarding protocol of g_lie module

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 22 14:09:45 CET 2017

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.

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