System Requirement for Gromacs

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Hi, we will be using gromacs for MD simulation as our thesis. What will be the recommended system requirements to run a simulation. Thank you.

Hi Sandovalelj,

The minimum requirements to run GROMACS at all are very low. You might find fulfilling software requirements to run a simulation harder to fulfill than to find hardware where to run GROMACS.

However, to achieve scientifically meaningful results, the hardware requirements can easily become huge. To get a feel for how much your computer has to work to run a simulation, I suggest you try the Lysozyme in Water tutorial.

If you have ubuntu, installing gromacs to just play with it is easily done with entering apt install gromacs at a command line, though this will not give you the highest performance, it gives you something to start.

For optimal performance, follow the Installation guide — GROMACS 2020.5 documentation
and get the latest software version here: Downloads — GROMACS 2020.5 documentation

For a small thesis project, a workstation with a recent nvidia consumer GPU should give you the compute power to draw some conclusions on a small protein.

Thank you.