. Author manuscript; available in PMC: 2019 Apr 30.

Published in final edited form as: J Comput Chem. 2017 Dec 22;39(11):621–636. doi: 10.1002/jcc.25139

Table 4.

CPU time for gas phase BPMF calculations, in H:M:S format.

Ligand	AlGDock	FFT¹	FFT²	FFT³
p-xylene (small)	00:15:10	00:02:19	00:28:26	07:03:10
N-hexylbenzene (large)	00:29:55	00:02:29	00:30:14	07:18:21

grid spacing 0.25 Å, grid size (16 Å)³.

grid spacing 0.125 Å, grid size (16 Å)³.

grid spacing 0.25 Å, grid size (62 Å)³.