Dear GROMACS Users/Developers, I am asking if it is reasonable to carry out simulation (SMD/PMF) for two hosts together with one ligands. My system is a drug carrier (Cyclodextrin) which i want to push the ligand out of it and move toward the protein active site using SMD and follow possible reaction path using PMF. Is it a valid technique, What are the caveats that i should pay attention to..?
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