[gmx-users] GPU-accelerated desktop PC for MD simulations

Justin Lemkul jalemkul at vt.edu
Thu Sep 17 15:30:12 CEST 2015

On 9/16/15 9:18 PM, Gustavo Avelar Molina wrote:
> Hi everyone,
> I want to build a new GPU-accelerated desktop PC for MD simulations of
> relatively simple protein/carbohydrate systems. No QM-MM simulations is
> intended for now. For instance, I have been working with a protein of
> approximately 1500 atoms in the presence of small carbohydrates (<100
> atoms). For the protein alone, my home PC (i5-4570 CPU 3.20GHz, not
> GPU-accelerated) does approximately 5 ns/day, so I want something
> considerably faster than that.
> Which hardware should I choose? Could you suggest low to high price
> configurations with good power considering the current technology available?


This question gets asked a few times a week, it seems, so please do some Google 
searching and refer to the information about GPUs posted on gromacs.org.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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