Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble
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...
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Published in | arXiv.org |
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Main Authors | , , , |
Format | Paper Journal Article |
Language | English |
Published |
Ithaca
Cornell University Library, arXiv.org
28.05.2020
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Subjects | |
Online Access | Get full text |
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