Thank you!
> On Jul 3, 2018, at 4:59 PM, Goetz, Andreas <agoetz.sdsc.edu> wrote:
>
> Hi Katie,
>
> No, this is not what I meant. Only sander can run QM/MM simulations, not pmemd (or pmemd.cuda). sander does not run on GPUs. It has built-in QM methods but can also use several external QM programs including TeraChem which runs on GPUs.
>
> All the best,
> Andy
>
> —
> Dr. Andreas W. Goetz
> Assistant Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu<mailto:agoetz.sdsc.edu>
> Web: www.awgoetz.de<http://www.awgoetz.de>
>
> On Jul 3, 2018, at 1:07 PM, Witkin, Katharine R <katharine-corum.uiowa.edu<mailto:katharine-corum.uiowa.edu>> wrote:
>
> 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?
>
>
> Thanks,
>
> Katie
>
> ________________________________
> From: Goetz, Andreas <agoetz.sdsc.edu<mailto:agoetz.sdsc.edu>>
> 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,
> Andy
>
> —
> Dr. Andreas W. Goetz
> Assistant Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu<mailto:agoetz.sdsc.edu><mailto:agoetz.sdsc.edu>
> Web: www.awgoetz.de<http://www.awgoetz.de><http://www.awgoetz.de>
>
> On Jul 3, 2018, at 12:52 PM, Witkin, Katharine R <katharine-corum.uiowa.edu<mailto:katharine-corum.uiowa.edu><mailto:katharine-corum.uiowa.edu>> 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 - 16:30:02 PDT
