Lu, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew  ORCID: https://orcid.org/0000-0002-2277-415X, Sokol, Alexey A., Catlow, C Richard A ORCID: https://orcid.org/0000-0002-1341-1541, Sherwood, Paul and Keal, Thomas W
2018.
Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment.
Journal of Chemical Theory and Computation
15
(2)
, pp. 1317-1328.
10.1021/acs.jctc.8b01036
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Abstract
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulation of complex systems using combined quantum mechanical and molecular mechanical (QM/MM) methods. Motivated by a scientific need to efficiently and accurately model chemical reactions on surfaces and within microporous solids on massively parallel computing systems, we present a major redevelopment of the ChemShell code, which provides a modern platform for advanced QM/MM embedding models. The new version of ChemShell has been re-engineered from the ground up with a new QM/MM driver module, an improved parallelization framework, new interfaces to high performance QM and MM programs, and a user interface written in the Python programming language. The redeveloped package is capable of performing QM/MM calculations on systems of significantly increased size, which we illustrate with benchmarks on zirconium dioxide nanoparticles of over 160,000 atoms.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Research Institutes & Centres > Cardiff Catalysis Institute (CCI) |
| Publisher: | American Chemical Society |
| ISSN: | 1549-9618 |
| Funders: | EPSRC |
| Date of First Compliant Deposit: | 13 December 2018 |
| Date of Acceptance: | 4 December 2018 |
| Last Modified: | 03 May 2023 19:41 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/117621 |
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