[gmx-users] LIE with a 20 A water shell

[tivi]

Dear Gromacs users,

I want to calculate the free energy of binding between a ligand and its 
receptor. First I would like to try the linear interaction energy 
method.

Throughout the literature, a 20 A radius water shell is used to solvate 
both the ligand and the complex (i.e., ligand-receptor).
Any idea how to do this using gmx?
Regards,
Tivadar Orban