We have recently released a new version of ACEMD, Acellera’s molecular dynamics simulation software.
This new version brings support to the latest NVIDIA GPUs, including the Ampere architecture, as well as performance improvements. The simulation speed has been benchmarked against several systems at typical production conditions on different GPU devices (including GTX 1080, GTX1080 Ti, RTX 2080 Ti and RTX 3090). For the DHFR benchmark, on RTX 3090, ACEMD achieves the speed of ~1.3 µs/day.
ACEMD is distributed under two different licenses: ACEMD Basic, free of use, that allows to run simulations on one GPU, and ACEMD Pro for any number of GPUs.