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Toward transferable empirical valence bonds: Making classical force fields reactive.

Published version
Peer-reviewed

Repository DOI


Type

Article

Change log

Abstract

The empirical valence bond technique allows classical force fields to model reactive processes. However, parametrization from experimental data or quantum mechanical calculations is required for each reaction present in the simulation. We show that the parameters present in the empirical valence bond method can be predicted using a neural network model and the SMILES strings describing a reaction. This removes the need for quantum calculations in the parametrization of the empirical valence bond technique. In doing so, we have taken the first steps toward defining a new procedure for enabling reactive atomistic simulations. This procedure would allow researchers to use existing classical force fields for reactive simulations, without performing additional quantum mechanical calculations.

Description

Keywords

51 Physical Sciences, 34 Chemical Sciences, 3406 Physical Chemistry, 3407 Theoretical and Computational Chemistry, Bioengineering, Networking and Information Technology R&D (NITRD)

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

160

Publisher

AIP Publishing