Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.

ABSTRACT: We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 k_BT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 k_BT with a calculation speed being potentially 1.0 × 10⁴ times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor-liquid equilibrium data, instead of enthalpies of vaporization or den

SUBMITTER: Sweere AJM 

PROVIDER: S-EPMC5425945 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature