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Average CPU times (second) for one MD step with computational savings (%, in parenthesis) of all-atom QM/MM and QM/(AA+CG) simulations on aqueous ruthenium complex with different basis sets.
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|---|---|---|---|---|---|---|
| QM/MM | QM/(AA+CG) | QM/MM | QM/(AA+CG) | |||
| LanL2DZ | 65 | 46 (29) | 66 | 48 (27) | ||
| SDD | 84 | 63 (25) | 88 | 65 (26) | ||
| LanL2DZ + 6-31G(d)a | 92 | 65 (29) | 94 | 71 (24) | ||
| LanL2DZ + cc-pVDZb | 135 | 98 (27) | 144 | 106 (26) | ||
LanL2DZ for Ru and 6-31G(d) for O and H.
LanL2DZ for Ru and cc-pVDZ for O and H.
