[gmx-users] Gromacs simulation system size

Justin Lemkul jalemkul at vt.edu
Tue Jun 26 00:25:03 CEST 2018

On 6/25/18 5:44 PM, tm23 wrote:
> Hi all,
>     I have a large system to simulate. The final configuration after 
> adding water has almost 500,000 atoms. I have not dealt with such a 
> large system before, can Gromacs efficiently simulate such a large 
> system? Does Gromacs has a size limitation? Thanks for your help.

Your only limitation is hardware. People have simulated systems of that 
size (and much larger) with GROMACS, but it requires considerable CPU or 
GPU resources, memory and disk space, etc.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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