Table 1 Optimal scaling factors for the MM/DDDC-OONS model and the MM/DDDC-HP model. Standard deviations (see Methods section) are given in parentheses.
MM/DDDC-OONS | 1r | 2r | 4r | 8r |
|---|---|---|---|---|
x vdW | 0.075 (0.071) | 0.041 (0.100) | 0.043 (0.111) | 0.025 (0.116) |
x DDDC | 0.083 (0.019) | 0.184 (0.037) | 0.359 (0.076) | 0.802 (0.159) |
x OONS | 0.072 (0.070) | -0.020 (0.075) | -0.084 (0.061) | -0.043 (0.076) |
x const | 65.254 (20.806) | 73.523 (21.615) | 75.782 (23.697) | 64.715 (26.116) |
MM/DDDC-OONS (+HB) | 1r | 2r | 4r | 8r |
x vdW | 0.075 (0.072) | 0.040 (0.100) | 0.042 (0.109) | 0.034 (0.113) |
x DDDC | 0.068 (0.030) | 0.154 (0.046) | 0.286 (0.089) | 0.637 (0.179) |
x OONS | 0.075 (0.071) | -0.019 (0.075) | -0.066 (0.061) | -0.010 (0.076) |
x HB | -0.151 (0.249) | -0.166 (0.152) | -0.226 (0.145) | -0.269 (0.144) |
x const | 57.867 (24.223) | 68.819 (21.992) | 69.397 (23.718) | 58.463 (25.680) |
MM/DDDC-HP | 1r | 2r | 4r | 8r |
x vdW | 0.144 (0.065) | 0.215 (0.106) | 0.085 (0.115) | 0.133 (0.128) |
x DDDC | 0.076 (0.017) | 0.221 (0.033) | 0.402 (0.075) | 0.844 (0.153) |
x P | -0.018 (0.008) | -0.027 (0.011) | -0.007 (0.011) | -0.012 (0.012) |
x H | -0.028 (0.007) | -0.021 (0.007) | -0.013 (0.008) | -0.015 (0.008) |
x const | -4.023 (26.223) | 21.075 (24.822) | 38.294 (32.091) | 31.927 (29.069) |
MM/DDDC-HP + (HB) | 1r | 2r | 4r | 8r |
x vdW | 0.144 (0.065) | 0.221 (0.104) | 0.105 (0.111) | 0.175 (0.123) |
x DDDC | 0.059 (0.027) | 0.185 (0.040) | 0.281 (0.089) | 0.623 (0.172) |
x P | -0.018 (0.008) | -0.029 (0.011) | -0.011 (0.011) | -0.018 (0.011) |
x H | -0.029 (0.007) | -0.022 (0.007) | -0.017 (0.008) | -0.017 (0.007) |
x HB | -0.181 (0.218) | -0.210 (0.138) | -0.327 (0.143) | -0.332 (0.137) |
x const | -13.355 (28.624) | 12.784 (25.076) | 21.219 (31.635) | 20.937 (28.041) |