TABLE 3.
Bin size | nf | nf | ||||||
---|---|---|---|---|---|---|---|---|
ns = 600 | ns = 200 | ns = 100 | ns = 40 | |||||
Δαk/30 | 250 | − 1.6 | −1.5 (1) | −1.1 (2) | 1250 | −0.9 (3) | ||
“ | 500 | −1.4 | −1.3 (1) | −1.0 (2) | 2500 | −0.9 (4) | ||
“ | 750 | −1.4 | −1.4 (1) | −1.1 (2) | 5000 | −0.9 (2) | ||
“ | 1250 | −1.3 | −1.3 (1) | 0.9 (2) | 104 | −1.0 (2) | ||
Δαk/45 | 250 | −1.6 | −1.5 (1) | −1.1 (2) | 1250 | −0.9 (3) | ||
“ | 500 | −1.4 | −1.3 (1) | −1.0 (2) | 2500 | −0.9 (3) | ||
“ | 750 | −1.4 | −1.4 (1) | −1.1 (2) | 5000 | −0.9 (2) | ||
“ | 1250 | −1.3 | −1.3 (1) | 0.9 (2) | 104 | −1.0 (2) |
is defined in eq 24 and its results are given only for the two smallest bins, δ = Δαk/30 and δ = Δαk/45, using unit=2.5 ps. The table consists of two parts. The results in the left-hand part are based on 250 ≤ nf ≤ 1250 and are presented for the entire (two) samples (ns=600), for the samples’ first 200 conformations, and for ns=100 by considering every 6th conformation of the entire sample. The results in the right-hand part are based on 1250 ≤ nf ≤ 104 using samples of ns=40 by considering every 15th conformation of the entire sample. The statistical error is defined in Table 2; for ns=600 it is smaller than ±0.1. Results for TΔSQH and TΔSLS are not given due to their low accuracy (see Table 2). All calculations were carried out with the AMBER96 force field and 70 TIP3P water molecules.