Developing adaptive QM/MM computer simulations for electrochemistry
© 2016 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 38(2017), 1 vom: 05. Jan., Seite 51-58 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | News Research Support, Non-U.S. Gov't adaptive QM/MM electrochemistry moving quantum region |
| Zusammenfassung: | © 2016 Wiley Periodicals, Inc. We report the development of adaptive QM/MM computer simulations for electrochemistry, providing public access to all sources via the free and open source software development model. We present a modular workflow-based MD simulation code as a platform for algorithms for partitioning space into different regions, which can be treated at different levels of theory on a per-timestep basis. Currently implemented algorithms focus on targeting molecules and their solvation layers relevant to electrochemistry. Instead of using built-in forcefields and quantum mechanical methods, the code features a universal interface, which allows for extension to a range of external forcefield programs and programs for quantum mechanical calculations, thus enabling the user to readily implement interfaces to those programs. The purpose of this article is to describe our codes and illustrate its usage. © 2016 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 02.05.2017 Date Revised 02.05.2017 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24513 |