Py-ChemShell 2019 released
Just got this notice.
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.
Py-ChemShell can be downloaded free of charge under the open source GNU LGPL v3 licence from this site.
ChemShell is a scriptable computational chemistry environment for multiscale modelling. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. The concept is to leave the time-consuming energy evaluation to external specialised codes, while ChemShell takes over the communication and data handling.
ChemShell provides interfaces to a variety of QM and MM codes, including: