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Root mean square deviation (RMSD) of electrostatic potential between different force field models and the QM calculations at the MP2/6-311G(d,p) level. The force fields include the new optimized electrostatic parameters and the original AMOEBA force field (amoeba09.prm). The methanol clusters include 4943 dimers and 502 nonamers (9 molecules cluster).
| RMSD of Eelec (kcal/mol) | AMOEBA | Optimized force field model |
|---|---|---|
|
| ||
| 4,943 dimers | 0.723 | 0.305 |
| 502 nonamers | 0.718 | 0.495 |
