[gmx-users] help: Gromacs

[Kutzner, Carsten]

Hi,

What hardware to buy for GROMACS also depends a bit on what kind of MD simulations
you intend to run on it (how big? one single simulation or lots of smaller ones?), 
and of course on how much money you can invest.
The two choices you provide are very different in price; the more expensive 
one will have a better GROMACS performance, as it offers more cores and
also a GPU.
However, you could get a lot more performance for that amount of money.
E.g., a GeForce GTX 980 GPU on that node will yield the same total performance as
the Quadro K5200 - at a fraction of the price. Note that GROMACS cannot use
double precision with GPUs. This is normally not required, but if you do
need it, your hardware choice will be very different compared to a typical
setup. Have a look at http://www.gromacs.org/GPU_acceleration to get an impression
on the performance benefits with GPUs.

Best,
  Carsten



> On 17 Apr 2015, at 14:55, nlmanso at laposte.net wrote:
> 
> Dear All, 
> 
> 
> 
> 
> I am a student at the University of Lyon, and I would like to perform molecular dynamics simulations by using the software Gromacs. In order to do this I plan to acquire a computer workstation dedicated to these simulations and I would like to know the « Hardware requirements » for the best choice. 
> Thank you in advance for you help. 

> 
> 
> 
> Just for your information I am currently hesitating between these two computers : 
> 
> 
> 
> - New Dell Precision Tower 7910 Workstation T7910 - CA004PT7910MUWS ( http://mtx-computer.fr/en/new-dell-precision-tower-7910-workstation-t7910-ca004pt7910muws.html?info=205039 ) 
> - New Dell Precision Tower 7910 Workstation T7910 - CA005PT7910MUWS ( http://mtx-computer.fr/en/new-dell-precision-tower-7910-workstation-t7910-ca005pt7910muws.html?info=205041 ) 
> 
> 
> 
> Best regards, 
> 
> 
> 
> N 
> 
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa