Table 3.
Entropies (in kcal/mol) for 100-ns simulation time for ‘all atoms’ and ‘backbone’ of the four sequences considered here (central 16mer)
| All atom | Backbone | |||
|---|---|---|---|---|
| PARMBSC0 | CHARMM27 | PARMBSC0 | CHARMM27 | |
| SEQ1 | 3.74 | 3.60 | 2.33 | 2.17 |
| SEQ2 | 3.65 | 3.63a | 2.26 | 2.21a |
| SEQ3 | 4.07 | 3.55 | 2.27 | 2.18 |
| SEQ4 | 3.61 | 3.44 | 2.31 | 2.15 |
aBase pair flipping occurs in the first base pair of the central 16-mer (T·A) in CHARMM27 calculations (A flips out while T remains stacked, this is induced by the terminal G·C being frayed). Take this value with caution.