Table 2.
Average values for last 15 ns of simulation time for the moments of inertia I1, I2, I3 (106 amu*Å2), semiaxes a, b, c (Å2), and eccentricity e for CHARMM unrestrained RM systems.
| Composition | w0 | I1 | I2 | I3 | a | b | c | e |
|---|---|---|---|---|---|---|---|---|
| Unrestrained RMs - CHARMM force field | ||||||||
|
| ||||||||
| Eicke | 6 | 4.1 ± 0.2 | 5.1 ± 0.3 | 6.3 ± 0.2 | 25.8 ± 1.1 | 21.9 ± 0.9 | 16.1 ± 0.5 | 0.78 ± 0.03 |
| Waks | 6 | 6.4 ± 0.8 | 17.1 ± 2.0 | 18.4 ± 1.9 | 47.4 ± 2.3 | 18.6 ± 0.8 | 16.9 ± 0.6 | 0.93 ± 0.01 |
| Eicke | 10 | 12.2 ± 1.0 | 30.3 ± 2.9 | 31.7 ± 2.4 | 45.2 ± 2.8 | 23.6 ± 1.3 | 21.1 ± 0.9 | 0.88 ± 0.02 |
| Waks | 10 | 19.8 ± 1.0 | 55.8 ± 3.2 | 61.0 ± 2.3 | 54.8 ± 1.6 | 27.8 ± 1.6 | 21.2 ± 1.2 | 0.92 ± 0.01 |