Joo-Chan Kim

GROMACS molecular dynamics simulations

nvidia/cuda

CUDA and cuDNN images from gitlab.com/nvidia/cuda

CP2K Open Source Molecular Dynamics

Docker image for AutoDock-GPU_for_ZINC

QM/MM simulation tool

GROMACS compiled for OpenMPI & CUDA 11.3.1 support for multi-GPU accelaration in the Ubuntu 20.04.4

QM software CP2K v9.1 in psmp compiled for x86_64 CPU & A100 (sm_86) GPU

GROMACS 2025.2 + AmberTools25 (OpenMPI 5.0.8 parallelized)+ gmx_MMPBSA v1.6.4 in Ubuntu 25.10

NWChem 7.0.2 installed in Ubuntu 20.04 with OpenMPI 4.1.4

NWChem 7.0.2 built in Ubuntu 20.04 container with Intel MKL support (5~10% faster than gfortran)

ORCA 6.0.1 built against OpenMPI 4.1.6 in Ubuntu 22.04.2

Computational chemistry software ASH (https://ash.readthedocs.io/en/latest/)