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Custom Quantum Chemistry Software

In order to offer the broad range of tools and technologies present in NAMD to all researchers who develop and/or employ specialized Quantum Chemistry tools, the QM/MM interface is prepared to utilize any QC tool that can be wrapped in a script that converts input and output files to specified formats. This flexible interface will improve development and testing of new tools, as well as their quick integration utilization in hybrid dynamics.

We currently provide in the libs/qmmm/ directory (and mirrored at Python wrapper scripts for GAUSSIAN, TeraChem, and Q-Chem. Other wrapper scripts can be generated, based on these templates, in any other language, as long as they are provided to NAMD in an executable form. Although natively supported, we also provide a python wrapper script for ORCA, with extended comments explaining the format in which NAMD will write data for the QC software and the format in which NAMD expects to find the results.