[gmx-users] Re: LIE method with PME

[Williams Ernesto Miranda Delgado]

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