pmemd.cuda does not support QM / MM calculations and molecular dynamics
with quantum components is a major factor for keeping sander alive and
up-to-date. The QM part of the calculations tends to be the bottleneck in
such simulations, anyway, so the limitations tend to be about what hardware
the QM code will run on. There are GPU-capable QM codes but I am not aware
of any initiatives to include them in pmemd.cuda. It wouldn't necessarily
be harder than connecting such a code to run on the GPU while a standard MD
program runs on several CPUs, but we aren't there yet.
Dave
On Tue, Dec 12, 2017 at 7:20 AM, Rivera, Miguel <mrivera20.miners.utep.edu>
wrote:
> http://ambermd.org/tutorials/advanced/tutorial22/section2.htm
>
>
> It looks like it can, or am I reading this wrong?
>
> AMBER Advanced Tutorial 22 - Accelerated Molecular ...<http://ambermd.org/
> tutorials/advanced/tutorial22/section2.htm>
> ambermd.org
> Accelerated Molecular Dynamics run using Amber - Section 2
>
>
>
>
> ________________________________
> From: MinYuan <minyuan.mail.ustc.edu.cn>
> Sent: Saturday, December 9, 2017 5:15:03 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] Does pmemd.cuda support QM/MM
>
> Thank you.
>
> Best wishes
> Yuan Min
>
>
> > -----原始邮件-----
> > 发件人: "Elvis Martis" <elvis.martis.bcp.edu.in>
> > 发送时间: 2017-12-08 18:27:12 (星期五)
> > 收件人: "AMBER Mailing List" <amber.ambermd.org>
> > 抄送:
> > 主题: Re: [AMBER] Does pmemd.cuda support QM/MM
> >
> > Hi,
> > To the best of my knowledge, pmemd does not support QM/MM calculations
> and hence pmemd.cuda will also not support.
> >
> > Best Regards
> > Elvis Martis
> > Mumbai, INDIA.
> >
> > ________________________________________
> > From: MinYuan <minyuan.mail.ustc.edu.cn>
> > Sent: 08 December 2017 13:33
> > To: amber.ambermd.org
> > Subject: [AMBER] Does pmemd.cuda support QM/MM
> >
> > Hi,
> >
> > In Amber16 manual, it says that sander supports QM/MM calculations.
> > Does pmemd.cuda support QM/MM?
> >
> > Looking forward to hear your reply.
> >
> > Best wishes
> > Yuan Min
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
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Received on Tue Dec 12 2017 - 05:30:06 PST
