Force field | Charged (I) | Neutralized (II) | Combined (III) | |||
---|---|---|---|---|---|---|
<0.5 Å | <1.0 Å | <0.5 Å | <1.0 Å | <0.5 Å | <1.0 Å | |
OPLS2005-chloroform | 38.6 | 68.4 | 43.5 | 77.1 | 47.3 | 79.9 |
OPLS2005-octanol | 40.8 | 71.1 | 45.0 | 77.5 | 48.9 | 80.1 |
OPLS2005-water | 39.9 | 76.9 | 47.1 | 82.2 | 49.6 | 84.7 |
MMFFs-chloroform | 35.8 | 67.6 | 43.4 | 74.4 | 46.1 | 77.9 |
MMFFs-octanol | 40.4 | 71.1 | 45.1 | 79.1 | 48.2 | 82.3 |
MMFFs-water | 40.9 | 77.4 | 47.3 | 81.7 | 50.2 | 84.3 |
AMBER-chloroform | 36.7 | 67.5 | 43.0 | 75.0 | 46.2 | 77.8 |
AMBER-octanol | 38.3 | 69.2 | 44.7 | 76.0 | 46.6 | 78.2 |
AMBER-water | 43.1 | 77.4 | 45.5 | 79.0 | 48.6 | 81.3 |
OPLS3-chloroform | 39.6 | 69.3 | 46.8 | 74.2 | 49.9 | 79.0 |
OPLS3-octanol | 43.8 | 74.4 | 50.2 | 79.0 | 53.4 | 82.1 |
OPLS3-water | 47.8 | 81.6 | 53.5 | 81.7 | 57.4 | 86.8 |