[gmx-users] hybrid solvent model

[Алексей Раевский]

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.

Thank you in advance

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