Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

This is repo provide the code in my 2020 PCCP paper

There are more sophisticated chemshell tutorials:
https://sites.google.com/site/ragnarbjornsson/mm-and-qm-mm-setup
https://chemshell.org/static_files/tcl-chemshell/tutorial/index.html