by RIG Admin | Dec 23, 2021 | Py-ChemShell
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,...
by RIG Admin | Jul 3, 2020 | Py-ChemShell
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...
by RIG Admin | Mar 25, 2019 | Py-ChemShell
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...
by RIG Admin | Jan 3, 2019 | Py-ChemShell, Research highlights
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...
