[gmx-users] Replica exchange: Coordinates and simulation box size?

[Johannes Hermann]

Dear all,

I have slightly different Position Restrains and Box sizes over my 
lambda windows in an alchemical Free Energy Calculation in NVT ensemble 
(I know that my calculated Free Energy Difference will not solely depend 
on the mutation alone..)

What happens if I use replica exchange? What exactly is exchanged within 
different windows: Only the coordinates or also the current simulation 
box size?

Thanks in advance!

All the best

Johannes