I´m looking for the best configuration to build a workstation to run molecular dynamics simulations of proteins in microseconds. It´s even better with the GPU is compatible with CUDA 11 (NVIDIA).
Perhaps this paper can help you. Article More bang for your buck: Improved use of GPU nodes for GROMACS 2018
You must have multiple GPUs e.g.2-3 of GTX8xx series graphic cards (equivalent to small supercomputer). Microseconds MD simulations require high PC configuration with parallel computing. Best option to run such simulations are on clusters.
If you want to submit simulations on your personal computers, then
following should be helpful:
(1) intel i7-5xxx CPU, >16Gb of DDR4 RAM (RAM can be as higher as you want)
or
intel Xeon E5-2697 v3, >64Gb of DDR4 RAM
(2) 2-3 of GTX8xx series GPU cards
It depends on the size of the simulated system, simulation time, and the purpose of the simulations. For playing with MD code, and for simulating small systems (sphere with radius of 12 Angstroms) for a short time (1 ns or less), no special hardware is strictly necessary. If the computer can play videos, it can calculate MD trajectories.
Hello, everyone...what do you think of RTX 3060 3070 3080 and 3090 GPUs for molecular simulations? Would they be enough? I mean a PC with something like 2-3 GPUs. Thanks for your input.
It depends up on the size of the atom in my laptop for 37k atom take 16hours to complete 100ns.
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