Combining configurational energies and forces for molecular force field optimization

Lukas Vlcek, Weiwei Sun, Paul R.C. Kent

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

Original languageEnglish
Article number161713
JournalJournal of Chemical Physics
Volume147
Issue number16
DOIs
StatePublished - Oct 28 2017

Funding

The theory development and classical MD simulations (L.V.) were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. The DFT-MD simulations and related data processing (W.S. and P.R.C.K.) were supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

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