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

[Björn Sommer]

> 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

Hi Yasser,

just an extension to the previous answers. In case, money is not the 
problem, I can propose you a very nice laptop. I made a short review at 
LinkedIn about it, the EUROCOM Scorpius 3D2:

https://www.linkedin.com/grp/post/1945944-6066123861391335424

I compiled Gromacs with CPU and GPU support on Ubuntu 14, and it runs 
very fast for a laptop! I have a system with a 100X100 Angstrom membrane 
(modelled with the MembraneEditor ;) and a small polypeptide, and it 
requires less than 1 week for 100ns. This laptop in the configuration I 
discussed at LinkedIn, comes with an NVIDIA Quadro 5100M and a 3D 
monitor based on NVIDIA 3D Vision 2. So this means, you can do your 
simulation, and afterwards evaluate the 3D structures in VMD in full 
Stereo 3D! Aha, there is a small disadvantage: the laptop is huge (17" 
monitor) and heavy ;-)

However, please keep in mind, that you do not have to buy a Quadro card 
if you just need much power. You can buy then a top class GTX card. Some 
EUROCOM laptops can even be equipped with 2 cards! But if you want to 
combine it with Stereo 3D in VMD (you need windowed stereo mode OpenGL - 
as far as I know still not possible with 3D Vision and GTX cards), you 
have to go for a professional card like the Quadro.

Cheers,
Bjorn