[gmx-users] Re: Ligand simulation for LIE with PME
Williams Ernesto Miranda Delgado
wmiranda at fbio.uh.cu
Fri Nov 8 21:32:30 CET 2013
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
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