[gmx-users] Relative FEP with restraints

[Dries Van Rompaey]

Dear gmx-users,

I have performed a relative FEP simulation involving a small mutation to my
ligand. In order to prevent distortions to the protein structure I added
harmonic position restraints to the protein backbone.

Does anyone have a reference article for the correct treatment of the
restraints imposed?

Thanks in advance

Dries