Table 2.
RMSD values in Å between the average structures from 1 to 2 μs of MD simulation. The bottom diagonal values represent the RMSD using all the atoms, the top diagonal is using all atoms of residues 2–17 and 20–35.
| Anton1 | Anton2 | CPU1 | CPU2 | GPU1 | GPU2 | ENS | CHARMM | |
|---|---|---|---|---|---|---|---|---|
| Anton1 | 0.14 | 0.08 | 0.06 | 0.11 | 0.12 | 0.07 | 4.03 | |
| Anton2 | 0.15 | 0.14 | 0.12 | 0.13 | 0.17 | 0.11 | 4.14 | |
| CPU1 | 0.18 | 0.23 | 0.054 | 0.064 | 0.10 | 0.089 | 4.19 | |
| CPU2 | 0.093 | 0.17 | 0.11 | 0.056 | 0.096 | 0.069 | 4.19 | |
| GPU1 | 0.32 | 0.38 | 0.23 | 0.27 | 0.065 | 0.090 | 4.18 | |
| GPU2 | 0.37 | 0.39 | 0.24 | 0.29 | 0.23 | 0.093 | 4.19 | |
| ENS | 0.095 | 0.14 | 0.17 | 0.11 | 0.29 | 0.27 | 4.17 | |
| CHARMM | 4.57 | 4.50 | 4.53 | 4.53 | 4.52 | 4.52 | 4.53 |