[gmx-users] g_lie and ligand only simulation

[Kavyashree M]

Dear Gromacs users,

I have a protein-ligand in water simulation (Gmx 4.5.3), for
calculating free energy of ligand binding, a separate simulation
of ligand in water simulation is required (which I read from the
list). The question is the protein-ligand is simulated as a dimeric
system so is it necessary to simulate the ligand in water as
a dimer too.

Please clarify.

Thank you
Regards
Kavya