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Unknown committed Feb 29, 2024
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22 changes: 10 additions & 12 deletions research-software/chemshell/index.html
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Expand Up @@ -2341,18 +2341,16 @@ <h1 id="chemshell">ChemShell</h1>
<p>The advice from <a href="https://www.chemshell.org/licence">https://www.chemshell.org/licence</a> on the difference
is:</p>
<blockquote>
<p>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.</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
</blockquote>
<h2 id="useful-links">Useful Links</h2>
<ul>
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