Table 1.

GIST command options that define the region of interest

Option	Description	Default Value
gridcntr	Grid centroid position[a] <x> <y> <z>	0.0 0.0 0.0
griddim	Grid side length[b] <x> <y> <z>	40 40 40
gridspacn	Voxel side length[a]	0.5
refdens	Reference density[c]	0.0334

^[a]Quantities in units of angstroms (Å)

^[b]Quantity in units of voxel count

^[c]Density in molecules per ų; a list of reference densities for common solvent models can be found in the supplementary information.