Table 7.

Summary of the average improvements in RMSD (Å) and GDT-HA for all the attempted methods for structure selection out of 8×3 ns and 200 ns simulation sets; Best in trajectory is given as a reference for the maximum possible improvement.

Method:	Δ RMSD (Å)		Δ GDT-HA
	8 × 3 ns	200 ns	8 × 3 ns	200 ns
Best in trajectory	−0.27	−0.33	4.2	5.5
Final Structure	0.02	0.14	1.2	0.3
Lowest DFIRE	0.05	0.04	−0.5	0.7
Average over 10% lowest DFIRE	−0.03	−0.04	1.6	2.6
Average over 1% lowest iRMSD	0.01	−0.04	1.4	2.4
Subset average from combined DFIRE/iRMSD scores	0.00	−0.07	1.5	2.6
Closest structure to subset average	0.07	0.01	−0.6	0.6
Subset average and structure interpolation	−0.01	−0.10	1.6	2.4
Subset average/interpolation with correlation-based filtering	−0.06	−0.14	1.9	2.3