Table 4. Convergence of IFST Predictions with Increased Samplinga.
| sampling freq (fs) | 1000 | 500 | 200 | 100 | 50 | 20 | 10 |
|---|---|---|---|---|---|---|---|
| –TSsw trans (kcal/mol) | 3.8 | 3.8 | 3.7 | 3.7 | 3.7 | 3.7 | 3.7 |
| –TSsw orient (kcal/mol) | 13.8 | 7.8 | 4.6 | 3.6 | 3.1 | 2.9 | 2.9 |
| –TΔSww trans (kcal/mol) | –0.4 | –0.4 | –0.4 | –0.4 | –0.4 | –0.4 | –0.4 |
| –TΔSww orient (kcal/mol) | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 |
| –TΔSIFST (kcal/mol) | 18.5 | 12.4 | 9.1 | 8.1 | 7.7 | 7.5 | 7.4 |
| Esw (kcal/mol) | –29.4 | –29.4 | –29.4 | –29.4 | –29.4 | –29.4 | –29.4 |
| ΔEww (kcal/mol) | 14.9 | 14.9 | 14.8 | 14.8 | 14.8 | 14.8 | 14.8 |
| ΔEIFST (kcal/mol) | –14.6 | –14.6 | –14.6 | –14.6 | –14.6 | –14.6 | –14.6 |
| ΔGIFST (kcal/mol) | 3.9 | –2.2 | –5.5 | –6.5 | –6.9 | –7.1 | –7.2 |
a
The calculated enthalpic and entropic contributions to the free energy of acetamide calculated using 100 ns of data with sampling frequencies of 1000, 500, 200, 100, 50, 20, and 10 fs.