期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 2, 页码 1317-1328出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b01036
关键词
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资金
- EPSRC [EP/I030662/1, EP/K038419/1]
- ARCHER UK National Supercomputing Service [eCSE08-14]
- CoSeC, the Computational Science Centre for Research Communities, through the HEC Materials Chemistry Consortium [EP/L000202/1]
- CCPS [EP/M022617/1]
- EPSRC [EP/M022617/1, EP/K038419/1, EP/R001847/1, EP/L000202/1, EP/R029431/1, EP/I030662/1] Funding Source: UKRI
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 160000 atoms.
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