Hi Nikhil,
please take a look at
http://onlinelibrary.wiley.com/doi/10.1002/jcc.24030/full
A great deal of your questions are answered there!
Best,
Carsten
> On 22 Mar 2016, at 06:52, Nikhil Maroli wrote:
>
> Dear all,
>
> we would like to purchase one GPU enabled workstation system for molecular
> dynamics work,we will be running mainly GROMACS, NAMD and CHARMM (older
> version which do not support GPU)
>
> i welcome suggestions regarding the below configurations
>
> kindly provide your valued suggestions
>
> Like regarding HDD should i go for SAS,SSD or 7.2k or 10k rpm HDD ?!
>
> regarding RAM for MD 64 GB is sufficient? (in general we will be working on
> membrane protein simulations , some time protein folding too)
>
> here is the configuration:
>
> Processor : 2 x Intel® Xeon® E5-2697 v3 (2.6
> GHz, 35 MB cache, 14 cores, Intel® vPro™)
> Chipset : Intel® C612
> RAM : 64GB DDR4-2133 ECC Registered RAM
> Hard disk : 1 TB SATA SSD+ 2 TB SATA (7200 rpm)
> :OS must installed in SSD partition information as below
>
> Graphics Card : NVIDIA Quadro K2200
> GPU : NVIDIA Tesla K40
> Others: Integrated Intel I210AT PCIe GbE; Integrated Intel I218LM PCIe GbE
> Intel 7260 802.11a/b/g/n PCIe WLAN
>
> --
> Ragards,
> Nikhil Maroli
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