ChemShell featured on PCCP cover

ChemShell featured on PCCP cover

Our recent Perspective article on QM/MM modelling of catalytic systems using ChemShell has been featured on the front cover of the 7th September issue of the Royal Society of Chemistry’s journal PCCP!   Citation: Y. Lu, K. Sen, C. Yong, D. S. D. Gunn, J. A....

Py-ChemShell 2021 released

We are delighted to announce the release of Py-ChemShell 2021 (v21.0), the third beta release of the Python-based version of ChemShell. Py-ChemShell 2021 introduces biomolecular modelling functionality into Py-ChemShell, with a new guided workflow for protein setup,...

Py-ChemShell 2020 released

We are delighted to announce the release of Py-ChemShell 2020 (v20.0), the second beta release of the Python-based version of ChemShell. Py-ChemShell 2020 includes improved cluster cutting functionality, an interface to FHI-aims, improved wavefunction guesses for...

Py-ChemShell 2019 released

We are pleased to announce Py-ChemShell 2019 (v19.0), the first beta release of the Python-based version of ChemShell. Py-ChemShell 2019 offers new interfaces to ORCA and DL_POLY 4, a complete task-farmed parallelisation framework (including parallel finite difference...