The ARCHER2 Service is not yet available. This documentation is in development.
ChemShell is a script-based chemistry code focusing on hybrid QM/MM calculations with support for standard quantum chemical or force field calculations. There are two versions: an older Tcl-based version 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 19.0 as suitable for production calculations on materials systems, although you will find its feature set is more limited than Tcl-ChemShell. We do not currently recommend Py-ChemShell for calculations on biological systems, as automated import of biomolecular force fields is scheduled for a future release.
Using ChemShell on ARCHER2¶
The python-based version of ChemShell is open-source and is freely available to all users on ARCHER2.
The older version of Tcl-based ChemShell requires a license. Users with a valid license should request access via the ARCHER2 SAFE.
The exact version information and module name is pending.
Running parallel ChemShell jobs¶
Example scripts are pending