Fig. 3: MUE with reoptimized LJ parameters.
From: Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
Comparison of theoretical and experimental results as a function of the RESP2 charge mixing parameter δ with reoptimized LJ parameters. Mean error for densities and HOV for the training set a, b and test set c, d. Mean error for the dielectric constants e for the test set, and HFE error for all molecules in the FreeSolv database and either in the test or training set f. The red lines are results obtained with RESP1 charges and smirnoff99Frosstv1.0.7 LJ parameters. The green lines are results with RESP1 charges and reoptimized LJ parameters.
