Setting up QM/MM calculations with QwikMD without the GUI

From: Agisilaos Chantzis (
Date: Fri Oct 05 2018 - 11:20:54 CDT

Dear all,

I was wondering if someone can use QwikMD to set up QM/MM calculations,
without resorting to the program's GUI. It would be quite valuable for
scripting and automating the whole process.

I would appreciate it if you could direct me to some documentation on
ways that such a thing can be done.



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