[gmx-users] Cyclodextrin_Ligand_Protein System

[marawan hussain]

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..?

Thanks in advance
Marawan