The AdSoS scheme was implemented into the GROMOS simulation program. The solvent considered is water with the parameters of the simple point charge (SPC) model. The molecule is entirely rigid, and its reference point was chosen to be the oxygen atom. The parameters for the different solutes considered were taken from the GROMOS 54A7 force field. The initial configurations for pure-liquid simulations were obtained by randomly placing M water molecules in the computational box. The number of molecules M was determined according to