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Merge pull request #584 from trdurrant/main
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Updated outdated information on ChemShell versions.
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welucas2 authored Feb 29, 2024
2 parents a6f9cd1 + d39e029 commit c5b75d3
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24 changes: 11 additions & 13 deletions docs/research-software/chemshell.md
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Expand Up @@ -8,19 +8,17 @@ Tcl-ChemShell and a more recent python-based version Py-ChemShell.
The advice from <https://www.chemshell.org/licence> 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

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