Lu, Y; Farrow, MR; Fayon, P; Logsdail, AJ; Sokol, AA; Catlow, CRA; Sherwood, P; Lu, Y; Farrow, MR; Fayon, P; Logsdail, AJ; Sokol, AA; Catlow, CRA; Sherwood, P; Keal, TW; - view fewer (2018) An Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment. Journal of Chemical Theory and Computation 10.1021/acs.jctc.8b01036. (In press).

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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.

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