Fig. 3.

(A) Two-dimensional projection of 100 snapshots of the system collected during 100 ps of simulation. The size of the hydrophobic ellipsoid is σ_∥ = 9.1 Å and σ_⊥ = 15.3 Å. Water interacts with the plate through the purely repulsive Gay–Berne potential. Water molecules obscuring the solute have been removed as described for Fig. 2. The black line corresponds the solute–solvent k_BT equipotential energy surface. Both axes span a range of 40 Å. (B) Same as A but using the full Gay–Berne potential in Eq. 1 instead. (C) Solute–oxygen distribution functions. Ellipsoidal shells are used to compute the distribution function: r is the distance (in ångstroms) along σ_⊥, and r = 0 Å corresponds to the k_BT equipotential surface. The black line corresponds to the system interacting through the full Gay–Berne potential (see Eq. 1). In the case of the red and the blue lines, only the purely repulsive potential was used. The red line corresponds to the system being prepared by removing water molecules adjacent to a plate of size σ_∥ = 9.1 Å and σ_⊥ = 15.3 Å. The blue line was obtained by equilibrating a smaller ellipsoid of size σ_∥ = 3.1 Å and σ_⊥ = 9.3 Å and gradually allowing it to grow during 50 ps.