Py-ChemShell

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, solvation and equilibration via an interface to NAMD, and automated import of CHARMM and AMBER forcefields for QM/MM calculations on biomolecular systems. Other new features include a periodic QM/MM embedding scheme for surface-adsorbate systems, and new interfaces to Molpro, Gaussian and MNDO.

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 NWChem and a new set of tutorials covering first steps with the software up to full QM/MM calculations, as well as a huge number of improvements behind the scenes.

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 gradients), RESP charge fitting procedures, and case studies for problems in materials modelling.

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