[gmx-users] Gromacs simulation system size

[Justin Lemkul]

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

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

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