Hello, I’m a college student in Korea who is doing a master’s degree program. Recently, my lab is interested in MD simulation, so I’m going to invest my budget to buy a workstation and then proceed with the simulation through Gromacs. In the process, I took charge of the workstation configuration, but I haven’t used Gromacs in real yet only method, so I’d like to ask for help. The budget is around 5500$ and I think I’ll use Gromacs and several docking programs based on Linux. Can you tell me the best CPU+GPU configuration in the budget for the most common or latest version of Gromacs .The main task will be to deal with enzymes such as dimer and tetramer.? Sorry for the awkwardness with the translator.
Hi @jwhs3355
In my experience for running simulations I would go for a recent powerful AMD processor (e.g. AMD Ryzen 9 9950X 16-Core Processor) and a good GPU (NVIDIA RTX 4090). RAM is less important for simulations but it will be for analysis, so min 32GB possibly 64GB.
MD can me memory intensive, depending on what you want to run and save, but I would keep min 2TB up to ~10TB of space somewhere, possibly a backed up disk from the university storage.
You can play around with these configuration. Probably with that money you can get easily a 4080 with a 16 Cores AMD Ryzen 9 9950X, but it really comes down to the offers you/your university can get.
Thank you so much for your precious comments!