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Summary of various accelerated molecular dynamics parameters.
| Simulations | Time (ns) | Boost Option | Vavg_dihed (kcal mol−1) | Vavg_total (kcal mol−1) |
|---|---|---|---|---|
| In water | 2500 (500 × 3 + 1000 ns) | iamd = 3 | 210 | −25429 |
| In chloroform | 2500 (500 × 3 + 1000 ns) | iamd = 2 | 206 | −7535 |
