diff --git a/docs/research-software/chemshell.md b/docs/research-software/chemshell.md index 6f5f98fa1..470689bab 100644 --- a/docs/research-software/chemshell.md +++ b/docs/research-software/chemshell.md @@ -8,19 +8,17 @@ Tcl-ChemShell and a more recent python-based version Py-ChemShell. The advice from on the difference is: -> We regard Py-ChemShell 21.0 as suitable for production calculations on -> materials systems, and would encourage materials modellers to consider -> switching from Tcl-ChemShell to Py-ChemShell if they haven't already -> done so. -> -> Py-ChemShell 21.0 is the first beta release to include support for -> calculations on biomolecular systems, including a guided protein solvation -> workflow and automated import of CHARMM and AMBER forcefields for -> biomolecular QM/MM calculations. We encourage experienced ChemShell users -> to try the new functionality and send us feedback on your experience. For -> new users, we would currently still recommend using Tcl-ChemShell for -> biomolecular calculations until the next beta release of Py-ChemShell, -> which is anticipated for summer 2022. +> We consider Py-ChemShell 23.0 to be suitable for production +> calculations on both materials systems and biomolecules, and +> recommend that new ChemShell users should use the Python-based +> version. + +> We continue to maintain the original Tcl-based version of ChemShell +> and distribute it on request. Tcl-ChemShell currently contains some +> features that are not yet available in Py-ChemShell (but will be +> soon!) including a QM/MM MD driver and multiple electronic state +> calculations. At the present time if you need this functionality +> you will need to obtain a licence for Tcl-Chemshell. ## Useful Links