From: Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
RMSD | N-aryl amides (272 molecules) | Phenylpyrroles (63 molecules) | ||||
---|---|---|---|---|---|---|
MMFF94s | MMFF94s new | OPLS3 | MMFF94s | MMFF94s new | OPLS3 | |
<Â 0.5Â Ã… | 0.34 | 0.43 | 0.41 | 0.52 | 0.59 | 0.52 |
<Â 1.0Â Ã… | 0.85 | 0.89 | 0.89 | 0.87 | 0.90 | 0.83 |
<Â 1.5Â Ã… | 0.98 | 0.98 | 0.98 | 1.00 | 0.97 | 0.98 |
<Â 2.0Â Ã… | 0.99 | 0.98 | 0.99 | 1.00 | 0.98 | 1.00 |