Dear Jim
Thank you very much for your reply. I have a little confusion that how will
I integrate both Orca and Amber to run parallel for doing hybrid QM/MM?
Looking forward to hearing from you.
Thanks.
Sadaf
On Fri, Mar 27, 2020 at 6:57 PM James Kress <jimkress_58.kressworks.org>
wrote:
> 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
>
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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 - 17:00:02 PDT
