MacBook pro M2 for molecular simulations

GROMACS version:
GROMACS modification: Yes/No
Here post your question

Hi there,
I’m considering a MacBook Pro M2 with 8GB RAM and a storage of 256Gb. I’d like to use it for molecular dynamics and simulations of small molecules in nanosystems. Do you think it’s suitable for this kind of work? Any advice would be appreciated!

Dear @Amro_Shetta

I have no experience with Mac laptops, but I have some experience with MD on Win/Linux laptops and, personally, I would avoid laptops for MD simulations. Usually hardware in laptops is limited, you can’t run simulation on battery (it will drain it instantly and/or curb the performances), and also heat dispersion is very poor. This is not a few hours of rendering, where a laptop can still perform okay, you can have simulations that run for days at a time and are extremely demanding.

I would go for a workstation, and possibly mount some Linux distribution (e.g. Ubuntu 24), or try to get access to a computational cluster.