[gmx-users] Laptop features for MD simulations - recommendations

Yasser Almeida Hernández yasser.almeida.hernandez at chemie.uni-hamburg.de
Wed Feb 3 11:56:24 CET 2016

Hi Dries,

Let's say that the price is irrelevant right now. Just imagine an 
hardware with all the ideal features for the calculations.

Thanks all for your answers.




Hi Yasser,

Could you give us an idea of the price range you're looking at? I'd
probably try to get a laptop with a decent gpu to accelerate your work as
much as possible. Unfortunately, such laptops are often pricy.

Kind regards


On 3 February 2016 at 11:17, Yasser Almeida Hern?ndez <
yasser.almeida.hernandez at chemie.uni-hamburg.de> wrote:

> Dear Joao,
> I am aware that laptops are not the proper hardware to run MD simulations.
> I do my runs in workstations designed for that purpose. The hardware I want
> to buy is not just for simulations, but for general private/work purpose,
> but I would like to have a device robust enough to run calculations. My
> question was to get some thoughts about an ideal/optimal hardware.
> Best
> Yasser
> ------------------------
> Message: 6
> Date: Wed, 3 Feb 2016 10:53:31 +0100
> From: Jo?o Henriques <joao.henriques.32353 at gmail.com>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Subject: Re: [gmx-users] Laptop features for MD simulations -
>         recommendations
> Message-ID:
>         <
> CALC+HGT7zSMBkwitU11dprvH4m_qYW2BTKgnsq2Tvb70O71kwQ at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
> Dear Yasser,
> I am by no means an expert on hardware, but I would strongly advise against
> buying a laptop for the specific purpose of running (any and all) MD
> simulations. A desktop is much better suited platform for such a task, as
> you should be able to get a much bigger bang for your buck (this is the
> main reason, but there are more cons).
> Notice that I am not saying that you cannot run MD simulations on a laptop,
> I'm just advising against it. In fact, you could probably run MD
> simulations on a smartphone if you wanted to, but it doesn't sound like a
> very good investment of your time and money. In my *personal opinion*, the
> same holds true for the laptop.
> Best regards,
> /J
> On Wed, Feb 3, 2016 at 10:30 AM, Yasser Almeida Hern?ndez <
> yasser.almeida.hernandez at chemie.uni-hamburg.de> wrote:
> Hi all,
>> I want to buy a laptop suitable and powerful enough for MD simulations
>> with GROMACS (mostly membrane/protein systems). Could you recommend
>> optimal
>> features for this goal?
>> Thanks
>> Yasser
>> --
>> Yasser Almeida Hern?ndez
>> PhD student
>> Institute of Biochemistry and Molecular Biology
>> Department of Chemistry
>> University of Hamburg
>> Martin-Luther-King-Platz 6
>> 20146 Hamburg
>> Germany
>> +49 40 42838 2845
>> yasser.almeida.hernandez at chemie.uni-hamburg.de
>> office: Grindelallee 117, room 250c

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