Hello everyone, Here i want to caculate the binding free energy between an ligand and its receptor. Should I set free_energy as "yes" in Free Energy Perturbation Part
or use g_lie by doing recepto-ligand-solvate md and ligand-solvate md separately? If run a md by set free_energy as "yes", how shoud i get free energy, just by g_energy alone or with some special parameter? For anther method, can the energy calculated by g_lie programme be thought as binding free energy? Thank you! -- Lu Shuai
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