PC/server configuration recommendation for running GROMACS

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1

GROMACS version:
GROMACS modification: Yes/No
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Hi, I am new to GROMACS. I am not sure what kind of PC/server configuration is suitable for running GROMACS? Could anyone give some suggestions, like CPU, GPU, RAM, SSD requirements, etc.?

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Hi, hitomilpc
i would say that GROMACS doesn’t require heavy system and can run on laptop also but for good performance i would recommand i7 and above but i5 can also work as my system config is i5 and rtx 4060 gpu. I think ryzen cpu are good for performance here see this

Screenshot 2025-03-13 082857
Screenshot 2025-03-13 0828571588×611 67.6 KB

and a good gpu would be required like rtx 4060-4070 and for big and heavy simulation rtx 4070 or 4080 can also do but it will take time so top tier gpu like rtx 4090 or 5090 would do it in short time and for ram minimum i would say 16gb and i would recommend 32gb, ssd can be 500 or 1tb as your budget and requirement

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Hi, Ashutosh

Many thanks for your advice :)

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As gromacs is a cpu intensive work so i think ram with minimum CL or cas latency can improve simulation and can reduce the simulation time of large simulation by few hours and i think i will have very little effect on small simulation.