Re: [gmx-users] Regarding protocol of g_lie module

2017-12-22 Thread 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

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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
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[gmx-users] Regarding protocol of g_lie module

2017-12-22 Thread 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
-- 
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