Table 3. Convergence of IFST Predictions with Increasing Simulation Timea.
| time (ns) | 10 | 20 | 50 | 100 |
|---|---|---|---|---|
| –TSsw trans (kcal/mol) | 4.0 | 3.9 | 3.7 | 3.7 |
| –TSsw orient (kcal/mol) | 9.2 | 5.7 | 3.6 | 2.9 |
| –TΔSww trans (kcal/mol) | –0.3 | –0.3 | –0.4 | –0.4 |
| –TΔSww orient (kcal/mol) | 1.7 | 1.5 | 1.3 | 1.2 |
| –TΔSIFST (kcal/mol) | 14.5 | 10.8 | 8.2 | 7.4 |
| Esw (kcal/mol) | –29.4 | –29.4 | –29.4 | –29.4 |
| ΔEww (kcal/mol) | 15.4 | 14.9 | 14.9 | 14.8 |
| ΔEIFST (kcal/mol) | –14.0 | –14.5 | –14.5 | –14.6 |
| ΔGIFST (kcal/mol) | 0.6 | –3.8 | –6.3 | –7.2 |
a
The calculated enthalpic and entropic contributions to the free energy of acetamide calculated using all snapshots within 10, 20, 50, and 100 ns. Snapshots are taken every 10 fs.