Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble

• Published in: arXiv.org
• Main Authors: Scivetti, Ivan, Sen, Kakali, Elena, Alin M, Todorov, Ilian
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 28.05.2020
• Subjects: Computer simulation; Coupling (molecular); Energy gap; Molecular dynamics; Physics - Chemical Physics; Tensors

The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex spatial coordinates, which precludes the computation of the...