ORCA is my preferred QM software for use with Amber. You can get it here:
https://orcaforum.kofo.mpg.de/index.php
It is free for academics.
Jim
James Kress Ph.D., President
The KressWorksR Institute
An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
"ENGINEERING THE CURE" C
(248) 573-5499
Learn More and Donate At:
Website: http://www.kressworks.org
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-----Original Message-----
From: Sadaf Rani <sadafrani6.gmail.com>
Sent: Friday, March 27, 2020 5:37 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] How to setup a QM/MM calculation in Amber
Dear Amber users
I want to find out the reaction mechanism of an enzyme by QM/MM method. I
need your suggestions on how to set up the system. Which QM software should
I couple with Amber and how? Could you please suggest me some literature on
it? I am new to this and will be doing it for the first time. Any of your
suggestions will really help me.
Thanks in advance.
Sadaf
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Received on Fri Mar 27 2020 - 12:00:02 PDT
