[gmx-users] Regarding value of Elj, Eqq, Clj and Cqq values using LIE Approach

[shagun krishna]

Dear Gmx-user,

I am using LIE approach to calculate the binding energy of my protein and
ligand. When I am running g_lie program for my protein I am getting the
value of DeltaG= 0. Can you please suggest me a way to get the values of
Elj, Eqq, Clj and Cqq and also about the post-processing necessary to run a
LIE calculation. It is not given in tutorial. I have ran two separate
simulations: one for receptor-ligand complex and another for ligand alone
in solvent.  I am following Justin tutorial for free energy calculation.

Thanks in advance.

Regards,

Shagun