Table 2.
Entopy, TSA (T=300 K) in kcal/mol (eq 11) for various bin sizes (eq 5) and future sample sizes, nf, obtained with the HSMC method for different values of the external force, K*
| Bin size | nf | K=8 | K =20 | K =40 | K =100 |
|---|---|---|---|---|---|
| Δαk/30 | 20,000 | 99.9 (3) | 96.5 (2) | 92.6 (4) | 89.2 (3) |
| " | 40,000 | 99.4 (3) | 96.3 (1) | 92.6 (3) | 89.1 (3) |
| " | 80,000 | 99.3 (3) | 96.2 (2) | 92.7 (3) | 89.2 (3) |
| " | 160,000 | 99.3 (2) | 96.2 (2) | 92.7 (3) | 89.2 (3) |
| Δαk/60 | 20,000 | 99.4 (3) | 96.0 (2) | 92.1 (4) | 88.7 (3) |
| " | 40,000 | 99.1 (2) | 96.0 (2) | 92.3 (3) | 88.8 (3) |
| " | 80,000 | 99.1 (2) | 95.9 (1) | 92.4 (3) | 88.9 (3) |
| " | 160,000 | 99.1 (2) | 95.9 (2) | 92.4 (3) | 88.9 (3) |
| TSQH | 110.2 (4) | 106.5 (3) | 104.2 (4) | 98.0 (5) | |
| TSLS | 114.7 (5) | 110.1 (3) | 105.9 (4) | 101.4 (5) |
*
Δαk is defined in eq 8. The HSMC results are based on a sample of 600 conformations. K is given in kcal/(mol·Å). The statistical errors are given in parentheses, e.g., 99.1 (3) = 99.1 ±0.3. SQH is the quasi-harmonic entropy (eq 21) and SLS (eqs 11 and 13) is the local states (LS) entropy obtained for b=1 and l=10. The entropy is defined up to an additive constant.