Hello I performed MD simulations of several Protein-ligand complexes and solvated Ligands using PME for log range electrostatics. I want to calculate the binding free energy using the LIE method, but when using g_energy I only get Coul-SR. How can I deal with Ligand-environment long range electrostatic interaction using gromacs? I have seen other discussion lists but I couldn't arrive to a solution. Could you please help me? Thank you Williams
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