Dear Gromacs users, I have a question regarding the calculation of binding energy for protein-surface interactions. I found that for protein-ligand systems, LIE method was suggested but what about protein-surface? if I have done two simulations, one with protein attached to the surface and the other with only protein in water !? Does anyone know whether I can use my protein-in-water and protein-surface simulations to do so? Or should I use my protein-surface and surface-water simulations? My surface is freezed except that some hydrogen atoms on top of it. Thanks in advance, Neda -- Gromacs Users mailing list
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