Re: [AMBER] How to setup a QM/MM calculation in Amber

From: James Kress <>
Date: Fri, 27 Mar 2020 14:57:17 -0400

ORCA is my preferred QM software for use with Amber. You can get it here:

It is free for academics.


James Kress Ph.D., President
The KressWorksR Institute
An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
(248) 573-5499

Learn More and Donate At:

Confidentiality Notice | This e-mail message, including any attachments, is
for the sole use of the intended recipient(s) and may contain confidential
or proprietary information. Any unauthorized review, use, disclosure or
distribution is prohibited. If you are not the intended recipient,
immediately contact the sender by reply e-mail and destroy all copies of the
original message.

-----Original Message-----
From: Sadaf Rani <>
Sent: Friday, March 27, 2020 5:37 AM
To: AMBER Mailing List <>
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.

AMBER mailing list

AMBER mailing list
Received on Fri Mar 27 2020 - 12:00:02 PDT
Custom Search