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Force comparison between the Tinker-AMOEBA CPU and Tinker-OpenMM-AMOEBA GPU platforms for Sampl4 molecule 1 at a range of lambda values.
| VDW lambda/ele-lambda | RMSE force (10− 4 kcal/mol/Å) | Max force deviation (10− 3 kcal/mol/Å) |
|---|---|---|
| 1/1 | 8.58 | 4.69 |
| 1/0.5 | 8.59 | 4.66 |
| 1/0.0 | 8.58 | 4.71 |
| 0.5/0.0 | 8.58 | 4.72 |
| 0.0/0.0 | 8.58 | 4.72 |
