Re: [AMBER] AMBER: QM/MM calculations using GPU

From: Qinghua Liao <>
Date: Tue, 3 Jul 2018 22:02:45 +0200


Your impression is right, QM/MM MD is only supported with sander.

All the best,

On 07/03/2018 09:52 PM, Witkin, Katharine R wrote:
> Hi, I would like to run QM/MM and possibly QM/MM MD simulations using our GPU system. AMBER16 is installed and works great, I have performed MD simulations on it. Next I was going to move onto QM/MM calculations, I have been going through the manual to learn more about pmemd.cuda and the archived emails. Now I am under the impression that I cannot use AMBER16 on my GPU to run QM/MM.
> Can I use my GPU system to run QM/MM or QM/MM MD simulations?
> Thanks,
> Katie
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Received on Tue Jul 03 2018 - 13:30:02 PDT
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