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- W2902071234 endingPage "1328" @default.
- W2902071234 startingPage "1317" @default.
- W2902071234 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 160000 atoms." @default.
- W2902071234 created "2018-12-11" @default.
- W2902071234 creator A5017393061 @default.
- W2902071234 creator A5033050680 @default.
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- W2902071234 creator A5075439339 @default.
- W2902071234 creator A5085359771 @default.
- W2902071234 creator A5090899548 @default.
- W2902071234 date "2018-12-04" @default.
- W2902071234 modified "2023-10-17" @default.
- W2902071234 title "Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment" @default.
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