Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

J. Chem. Inf. Model. 2016, 56 (8), 1479−1489. DOI: 10.1021/acs.jcim.6b00280 I a recent publication we presented a fitting environment for parametrizing point charge (PC) and multipolar (MTP) force fields for condensed-phase simulations. After publication of this work it came to our attention that one of the scripts contained an error which caused an energy component in the free energy simulations to return incorrect values. This affects the optimization of the parameter when scaling the LennardJones (LJ) parameters according to ε* = ε and Rmin * /2 = Rmin/2 but not the MTP terms. Hence, all compounds considered were reparametrized according to the procedure described in ref 1. The corresponding correlations between experiment and the optimized parametrizations are reported in Figures 1 and 2.