Table 1.
The molecular dynamics simulations performed and total time. The ENS and the CHARMM C36 trajectories consist of an ensemble of 100 independent MD simulations aggregated together omitting the first 100 ns of data, see text.
| Simulation set | Duration (μs) | Force Field |
|---|---|---|
| Anton1 | 12.27 | ff99SB + parmbsc0† |
| Anton2 | 44.06 | ff99SB + parmbsc0† |
| CPU1 | 2.18 | ff99SB + parmbsc0 |
| CPU2 | 2.16 | ff99SB + parmbsc0 |
| GPU1 | 4.33 | ff99SB + parmbsc0 |
| GPU2 | 4.33 | ff99SB + parmbsc0 |
| Ensemble (ENS) | 83.51 | ff99SB + parmbsc0 |
| CHARMM | 90.89 | CHARMM C36 |
†
Converted to *.cms format using “amber_topNrst2cms.py”