Table 3.
Solver Times (second) of Two Inexact Newton Methods for the 26 Largest Proteins in the Amber test set.
| Proteins | N atom | N grid | NT-MG | NT-ICCG |
|---|---|---|---|---|
| 1B8O_A | 4348 | 4779775 | 29.91 | 98.38 |
| 1C0P_A | 5566 | 7258191 | 73.34 | 194.19 |
| 1D8V_A | 4211 | 5849375 | 32.19 | 119.25 |
| 1DCI_A | 4281 | 6204975 | 40.45 | 160.39 |
| 1DJ0_A | 4176 | 5759775 | 44.74 | 115.93 |
| 1DS1_A | 4916 | 4869375 | 45.02 | 121.3 |
| 1E19_A | 4874 | 6384175 | 34.93 | 127.91 |
| 1E6Q_M | 7819 | 8816751 | 74.85 | 193.63 |
| 1E6U_A | 4966 | 5180175 | 49.82 | 103.8 |
| 1EZA_0 | 4034 | 4921631 | 29.07 | 69.93 |
| 1EZO_A | 5735 | 8392815 | 49.42 | 147.62 |
| 1F24_A | 6221 | 6286383 | 39.43 | 108.85 |
| 1HZY_A | 5092 | 4869375 | 30.28 | 97.17 |
| 1IXH_0 | 4856 | 5637663 | 36.70 | 87.21 |
| 1MLA_0 | 4485 | 4424175 | 28.18 | 81.41 |
| 1PA2_A | 4441 | 4779775 | 30.43 | 91.16 |
| 1QH4_A | 5983 | 6829375 | 37.72 | 130.39 |
| 1QNR_A | 5129 | 4379375 | 37.47 | 91.42 |
| 1QOP_B | 5895 | 5233167 | 41.56 | 140.93 |
| 1QQF_A | 4365 | 4019679 | 22.28 | 56.62 |
| 1QTW_A | 4380 | 4342767 | 26.85 | 85.04 |
| 1YUB_0 | 4168 | 6768719 | 37.55 | 134.5 |
| 2CTC_0 | 4801 | 4342767 | 28.59 | 71.34 |
| 2OLB_A | 8254 | 7866207 | 53.02 | 148.77 |
| 3SIL_0 | 5804 | 5359375 | 38.29 | 120.5 |
| 7A3H_A | 4578 | 3615183 | 22.25 | 68.95 |