Table 3.

Summary of equilibration times for CALB

	Average simulation time to achieve equilibration for the each method in the presence of each solvent
	Method 1	Method 2	Method 3	Method 4	Method 5
Acetonitrile	0.5 ns	1.4 ns	0.5 ns	0.5 ns	7.7 ns
n-butanol	1.5 ns	0.8 ns	2.2 ns	8.2 ns	8.1 ns
tert-butanol	0.8 ns	0.5 ns	0.5 ns	5.4 ns	9.0 ns
Average for the organic solvent	0.9 ± 0.5 ns	0.9 ± 0.5 ns	1.1 ± 1.0 ns	4.7 ± 3.9 ns	8.3 ± 0.7 ns
Water (for comparison)	1.5 ns	2.8 ns	6.0 ns	10.0 ns	7.7 ns