Efficient parameterization of intermolecular force fields for molecular dynamics simulations via genetic algorithms

A Bin Faheem and JY Kim and SE Bae and KK Lee, JOURNAL OF MOLECULAR LIQUIDS, 337, 116579 (2021).

DOI: 10.1016/j.molliq.2021.116579

The development of van der Waals (vdW) parameters for molecular dynamics force fields typically requires fitting the parameters to reproduce experimental physical properties, such as the density or the heat of vaporization. These fitting procedures depend on a limited number of conformations, involve expensive DFT calculations, or need hand-tuning of the resulting parameters. Such methods have little to no support for the simultaneous fitting of the parameters, are time-consuming, and neglect coupling effects since each parameter is fitted individually rather than a common set of calculations where all parameters are derived simultaneously. Hence, in this study, we present a genetic algorithm (GA) that automates this fitting process. In this manner, the GA-based optimization can fit all the vdW terms at the same time and does not require any physical intervention. Once executed, the GA will automatically determine the optimum parameter set based on the properties included in the fitness function. The GA reported herein has been successfully applied to acetonitrile, a common organic solvent, to reasonably reproduce both the thermodynamic and dynamic properties at room temperature as well as in a wide temperature range. The use of GA not only serves as a powerful optimization tool but also opens up new avenues in the development of accurate force fields that can provide valuable molecular insights. (C) 2021 Elsevier B.V. All rights reserved.

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