[gmx-developers] The computer preferences

David van der Spoel spoel at xray.bmc.uu.se
Mon Oct 17 20:43:44 CEST 2016

On 17/10/16 18:25, Коляденко  Илья wrote:
> Good day.
> I want to ask you about hardware of my work computer. I want to create a
> supercomputer and I need some help.
> The first: What kind of Programming interfaces/languages solutions used
> for GPU acceleration I need for use Gromacs 5.0, and for good computing
> power (Anaconda(Python), CUDA C, CUDA C++, MatLab, jCUDA, OPENGL and etc)?
> The second: What is video card most prefer for use Gromacs(Tesla k40,
> Jetson TX1 and TK1, Quadro M5000, Titan X and other)?
> The third: Which libraries I must to use for good and stable Gromacs
> work(I tell about CUDA Math Librarary, ArrayFire NVBIO etc)?
> And, if it not very hard for you, please, tell what computer hardware I
> need for good and fast computing on Gromacs at all.
> With respect!!!
> Kolyadenko Ilya <mailto:ilyakolyadenko_ilya at mail.ru>
> kolyadenko_ilya at mail.ru <mailto:ilyakolyadenko_ilya at mail.ru>
This is more of a user question than for developers. But we have it 
covered on the website:

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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