Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment

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:	Chemistry Advanced Research Computing @ Cardiff (ARCCA) 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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