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Force calculation timing: M is the number of atoms, N is the number of triangles in the surface triangular mesh, t1 is the time (in seconds) for computing (4.15) for i = 1, …, M and t2 is the time for computing the rest of the terms in (4.6) for i, j, α = 1,…, M. Ttotal is the overall timing.
| Protein ID | M | N | t1 (s) | t2 (s) | Ttotal (s) |
|---|---|---|---|---|---|
| 1ANA | 249 | 6,676 | 66.05 | 0.14 | 66.19 |
| 1MAG | 544 | 7,328 | 69.58 | 0.23 | 69.81 |
| 1PPE_l | 436 | 5,548 | 59.55 | 0.56 | 60.11 |
| 1CGI_l | 852 | 6,792 | 68.71 | 3.27 | 71.98 |
