[gmx-users] hybrid solvent model

Алексей Раевский rayevsky85 at gmail.com
Tue Jan 8 13:21:03 CET 2013

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


Nemo me impune lacessit*

More information about the gromacs.org_gmx-users mailing list