Re: [AMBER] Does pmemd.cuda support QM/MM

From: Elvis Martis <elvis.martis.bcp.edu.in>
Date: Tue, 12 Dec 2017 13:03:18 +0000

HI,
This tutorial is about how to run accelerated MD and not QM/MM using Pmemd.CUDA.

Best Regards
Elvis Martis
Mumbai, INDIA.

________________________________________
From: Rivera, Miguel <mrivera20.miners.utep.edu>
Sent: 12 December 2017 17:50
To: AMBER Mailing List
Subject: Re: [AMBER] Does pmemd.cuda support QM/MM

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
>
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Received on Tue Dec 12 2017 - 05:30:08 PST