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.

Citation:

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.