[gmx-users] Linear Interaction Energy Calculation (LIE) using gromacs

Bhupendra Dandekar bhupendra.dandekar001 at gmail.com
Fri Nov 2 05:43:42 CET 2018

Dear all,

I want to perform LIE calculations. I want to know what are the steps for
LIE calculations.
I know that we need to perform two simulations for Protein-Ligand and
Ligand separately.

Are these two simulations are same as we do in regular MD simulations with
EM->NVT->NPT->Prod-RUN steps?

What are things to consider while performing LIE?


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