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-- 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 > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber > > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber >