Chemical Physics Letters, Vol.683, 573-578, 2017
Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization
We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution functions for the MS-RMD models are shown to faithfully reproduce those of AIMD. The models are developed using an algorithm based on relative entropy minimization, thus demonstrating the ability of the method to rapidly generate accurate and highly efficient reactive MD force fields. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Reactive molecular dynamics;Hydrated excess proton;Relative entropy minimization;Acids;Multiscale modeling