Table 1. Performance Comparison for 50,000 Steps at 1 fs/timestep on Different Systems.
| system | atoms | TorchMD | ACEMD |
|---|---|---|---|
| water | 291 | 6 min 56 s | 7 s |
| alanine dipeptide | 688 | 8 min 44 s | 8 s |
| trypsin | 3,248 | 13 min 2 s | 16 s |
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