Hi everyone, I want to perform 200 ns protein-ligand simulation using gromacs. could anyone please suggest me the system configurations required to perform the simulation within a day ?
Thanks in advance
Dear Nishant,
It’s difficult to say exactly what system configuration you need to get a 200 ns/day performance since this depends on your system and the hardware you have available. With that said, using a GPU will most likely get you higher performance. I would recommend checking out some of our performance training resources and making a benchmark on your own system before you start your production simulations: https://tutorials.gromacs.org/