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

Gustavo Avelar Molina avelarmolinagustavo at gmail.com
Thu Sep 17 03:18:31 CEST 2015

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?

Thank you very much for your time.

Best regards,


Gustavo Avelar Molina, B.Sc. Chem.
M.Sc. Chem. Student

Department of Chemistry
Faculty of Philosophy, Sciences and Literature of Ribeirão Preto
Protein Biochemistry and Biophysics Laboratory
University of São Paulo, Ribeirão Preto, São Paulo, Brazil

+55 16 994311221 | +55 11 949874141

avelarmolinagustavo at gmail.com | gustavoavelarmolina at usp.br

https://lbbpusp.wordpress.com/ |



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