ChemShell redevelopment work published

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ChemShell redevelopment work published

Jan 3, 2019

The project to redevelop ChemShell as a python-based program has been published in the Journal of Chemical Theory and Computation.

The new version of ChemShell has been re-engineered from the ground up with a new QM/MM driver module, an improved parallelization framework, and new interfaces to high performance QM and MM programs. The redeveloped package is capable of performing QM/MM calculations on systems of significantly increased size, which we illustrate in the article with benchmarks on zirconium dioxide nanoparticles of over 160000 atoms.


Y. Lu, M. R. Farrow, P. Fayon, A. J. Logsdail, A. A. Sokol, C. R. A. Catlow, P. Sherwood, and T. W. Keal, “Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment“, J. Chem. Theory Comput., 2019, 15, 1317-1328.