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

From: Witkin, Katharine R <>
Date: Tue, 3 Jul 2018 20:07:50 +0000

Hi Andy, I'm a bit confused. Are you saying, I can use a program called TeraChem to perform the QM portion of my QM/MM calculation. They can I use pmemd.cuda to perform the MM portion? And somehow they work together?



From: Goetz, Andreas <>
Sent: Tuesday, July 3, 2018 3:05:01 PM
To: AMBER Mailing List
Subject: Re: [AMBER] AMBER: QM/MM calculations using GPU

Hi Katie,

Only sander supports QM/MM. You can use GPUs for the QM portion of a QM/MM simulation with a GPU enabled QM code. Currently we have an interface to TeraChem.

All the best,

Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

On Jul 3, 2018, at 12:52 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?


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