biohpc/gromacs repository overview

Base image: nvidia/cuda:12.1.0-cudnn8-devel-ubuntu22.04

Plumed2: version plumed_2.11.0

Gromacs: version 2024.3 (compilation: -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA)

GCC: 11.4.0

Run commands:

#check verison of gmx installed in this image

docker run --gpus all --rm biohpc/gromacs:2024.3-b2 gmx -version

#print help menu

docker run --gpus all --rm biohpc/gromacs:2024.3-b2 gmx help