Table 2.

Correlation coefficients and RMSE of FFT free energies with respect to YANK. The FFT free energies were obtained using weighting scheme (c) and different sets of receptor snapshots, obtained from separate YANK simulations for T4 Lysozyme in complex with six different ligands (listed in the first column).

Snapshots used in FFT calculations	Pearson’s R with respect to YANK	RMSE with respect to YANK (kcal/mol)
all 576 snapshots	0.90 (0.06)	2.07 (0.29)
384 active snapshots	0.79 (0.15)	2.77 (0.72)
1-methylpyrrole1	0.71 (0.11)	5.38 (0.40)
benzene1	0.64 (0.12)	5.44 (0.50)
p-xylene1	0.87 (0.05)	2.50 (0.45)
phenol2	0.13 (0.20)	6.93 (0.78)
N-hexylbenzene1	0.34 (0.25)	7.77 (0.82)
(±)-camphor2	0.92 (0.04)	2.77 (0.59)

¹active

²inactive