From owner-chemistry@ccl.net Tue Dec  3 11:49:01 2024
From: "Peter Damian Jarowski peterjarowski_._gmail.com" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: QM/MM MOPAC 2022
Message-Id: <-55259-241203104549-21230-Di29hrwNmjKSC0e7jCJvEA::server.ccl.net>
X-Original-From: "Peter Damian Jarowski" <peterjarowski_-_gmail.com>
Date: Tue, 3 Dec 2024 10:45:48 -0500


Sent to CCL by: "Peter Damian Jarowski" [peterjarowski]*[gmail.com]
Dear All:

I would like to attempt to use the QM/MM module with MOPAC. However, the manual appears to have multiple typos and the example given is so simple it does not describe how to generate link atoms or how to setup the input file with any QM-MM partitioning.

So does anyone have a working input file for a large system with covalent layer partitioning? Nothing to be found on various forums. 

I notice little activity for this module, in general, on these forums (and here on CCL) and in the literature. Maybe it does not work well. Any opinions? How does it compare to CP2K. I am only working with opensource programs. Please email me if you have any examples  as it would be much appreciated. 

best regards,

Peter