Re: [AMBER] enquiry regarding latest Amber

From: Ved Prakash <ved.bakli.gmail.com>
Date: Mon, 10 Feb 2014 17:06:12 +0530

Dear Divi,

Thanks for your previous email. I looked through various web resources and
finally came up with the following configuration for the computing system
(please see the attachment for further details). Please let me know if
everything is OK. The overall price for the system is somewhere around
$3300, which is perfectly fine with us. :)

  Part

Specification

Processor

AMD Opteron 6320 2.8GHz, 8-Core (two)

RAM

32GB (4 x 8GB)

Hard drive

Seagate 2TB (two) (RAID 1)

Graphics card

ZOTAC NVIDIA GeForce GTX TITAN 6GB GDDR5


--
Best wishes
-- 
Ved Prakash
Research Scholar
Dr. Yamuna Krishnan's Lab
National Centre for Biological Sciences
Tata Institute of Fundamental Research
GKVK, Bellary Road,
Bangalore 560065, India
Phone: 09632160081
website: http://www.niser.ac.in/wiki/index.php/Ved_Prakash
On Sat, Jan 25, 2014 at 11:44 PM, Divi/GMAIL <dvenkatlu.gmail.com> wrote:
>   Hi Ved:
>   I am not sure you can get a high end system for 3K. but you can get a
> decent GPU workstation.
>   My suggestion is to get a workstation that is dual processor (hexacore or
> quad-core, depending on prices in India) system with motherboard that
> supports dual PCIE-3 lanes (X16/X16).
>   You can get two GTX-780 cards to go with the system and 16 or 32GB
> memory.
> These cards are about  Rs. 50,000 in India.  Make sure you get 1200 Watts
> Gold certified Power supply from the Vendor (if you are not building
> yourself).
>
>    My personal choice is not to buy Gaussian that in my opinion is waste of
> money given your budget limit. Rather, you can get NWCHEM or GAMESS free.
> Both codes would do almost everything that GAUSSIAN does.  I have NWCHEM
> and
> GAUSSIAN in my lab. Unix friendly students use NWCHEM and GUI driven
> click-and-submit students like GAUSSIAN (on Windows). Both programs get the
> job done.
>
>    I built myself several GPU workstations in my lab including GTX780 and
> TITAN's  for anywhere from USD2500 to 3200. They are running perfect 24/7
> for the past one year.
>
>   Hope it helps,  Feel free to shoot an email if you have more questions.
>
>   Divi
>
> -----Original Message-----
> From: Ved Prakash
> Sent: Saturday, January 25, 2014 11:14 AM
> To: amber.ambermd.org
> Subject: [AMBER] enquiry regarding latest Amber
>
> Hi,
>
> We are planning to buy a high end computing system for carrying out MD
> simulations on molecular systems as large as a few hundred atoms (mostly
> nucleic acids with small organic fluorophores covalently attached to them).
> Apart from this, we also plan to carry out DFT level calculations on
> similar molecular systems (mostly biological molecules) using "Gaussian".
>
> It would be great if you can help us out with the best version of Amber and
> the optimized system configuration (for example processor, RAM, etc.) for
> carrying out such calculations. Our budget for the computing system
> (excluding software) is around USD 3,000.
> --
> Best wishes
> --
> Ved Prakash
> Research Scholar
> Dr. Yamuna Krishnan's Lab
> National Centre for Biological Sciences
> Tata Institute of Fundamental Research
> GKVK, Bellary Road,
> Bangalore 560065, India
>
> Phone: 09632160081
>
>
> website: http://www.niser.ac.in/wiki/index.php/Ved_Prakash
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Received on Mon Feb 10 2014 - 04:00:02 PST
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