[gmx-users] Re: Ligand simulation for LIE with PME

[Williams Ernesto Miranda Delgado]

Greetings again
If I use a salt concentration for neutralizing the protein-ligand complex
and run MD using PME, and the ligand is neutral, do I perform ligand MD
simulation without adding any salt concentration? It could be relevant for
LIE free energy calculation if I don't include salt in ligand (neutral)
simulation, even when I simulate Protein-ligand system with salt?
Thanks