FIG. 1.

Pseudo-code for an algorithm to solve the 3D-RISM equations using $\tilde{c}$ and a “shift” in h^OZ (starred line). The code assumes HNC closure for simplicity; the other starting estimates for ${\tilde{c}}_0$ may be used, such as the result from a previous step of minimization or MD. FT is the Fourier transform, MDIIS is a version of the direct inversion of the iterative subspace,^12,39 and thresh is a convergence threshold. For a neutral solute, or for pure water as a solvent, h^bk is zero.