Hi all. I want to create a system with hybrid solvent (explicit/implicit). My system is large enough to calculate it with explicit SOL. But it is critical to study the behavior of several water molecules in the site. The idea is to generate a layer of explicit water molecules around the protein molecule with ligand in the binding site and than fill the box with continuous imlicit solvent with epsilon = 80. To prevent the departure of discrete water molecules into the implicit layer I want to limit the distance of their movement with something like PULL COM distance or anything else. Is it real or I have to find another way or choose another software for this purpose.
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