Figure 3. Workflow of a BLUES iteration with translational water hopping move proposals.

Before any water is translated to a new location, the user first selects an atom and picks a radius defining a sphere encompassing an area of interest around the position of the atom and BLUES identifies all the water and protein residues in the system. Afterward, BLUES goes through a number of BLUES iterations n number of times, where each BLUES iteration is as shown inside the dashed box. A schematic of the NCMC move process is shown in Figure 1.