Table 3.
RF | P3M | |||||
Eigenvector | Eigenvalue [%] | Cumulated eigenvalues [%] | Cumulated TΔS [kcal/mole] | Eigenvalue [%] | Cumulated eigenvalues [%] | Cumulated TΔS [kcal/mole] |
1 | 15.29 | 15.29 | 4.57 | 13.09 | 13.09 | 4.52 |
2 | 15.18 | 30.47 | 9.14 | 12.98 | 26.07 | 9.03 |
3 | 10.49 | 40.96 | 13.59 | 12.01 | 38.08 | 13.53 |
4 | 10.47 | 51.42 | 18.05 | 11.80 | 49.88 | 18.01 |
5 | 7.97 | 59.39 | 22.42 | 8.29 | 58.17 | 22.40 |
6 | 7.93 | 67.32 | 26.80 | 8.15 | 66.32 | 26.77 |
7 | 1.22 | 68.55 | 30.61 | 1.64 | 67.96 | 30.67 |
8 | 1.21 | 69.76 | 34.41 | 1.63 | 69.59 | 34.57 |
9 | 1.09 | 70.85 | 38.20 | 1.28 | 70.87 | 38.39 |
165 | 0.08 | 90.02 | 519.16 | 0.08 | 90.14 | 517.93 |
903 | 0.00 | 100.00 | 1521.26 | 0.00 | 100.00 | 1590.10 |
Essential dynamics analysis of the two MD simulations (backbone atoms). Eigenvectors are listed in order of decreasing eigenvalues. Eigenvalues are expressed relative to the total mean-square atomic positional fluctuation (trace of the eigenvalue matrix). RF and P3M: values calculated for the RF or P3M simulations (interval 500–2000 psec).