This collection provides researchers, scientists, and engineers an easy path to run the latest versions of some of the most popular HPC applications.

The software is delivered through containers, making it easy for users to simply pull and run the preferred version of the applications on their workstations, multi-tenant supercomputers, and in the cloud.

These containers support various container runtimes including Singularity and Docker.

Applications Included in This Collection:

NAMD - A parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
GROMACS - A molecular dynamics application designed to simulate Newtonian equations of motion for systems with hundreds to millions of particles.
GAMESS – Application to simulate molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.
VMD – Software designed for modeling, visualization, and analysis of biomolecular systems.
ParaView – One of the most popular visualization software for analyzing HPC datasets.
NVIDIA IndeX – High performance volumetric visualization software.
NVIDIA HPC SDK – A comprehensive suite of compilers, math and communications libraries, and developer tools including Nsight Systems and Nsight Compute profilers, to maximize performance and portability of HPC applications.

Running HPC Applications

The respective application container pages provide instructions on deploying and running the software.

License

Varies with entities. See respective product pages.

Resources

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See respective product pages.\n \n## Resources\n\n1. [HPC Visualization Container User Guide](https://docs.nvidia.com/ngc/hpc-vis-container-guide/)\n2. [Using The NVIDIA HPC SDK with Containers](https://docs.nvidia.com/hpc-sdk/hpc-sdk-container/index.html#developing-with-containers)\n3. 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Name / Version	Repository	Modified
GAMESS17.09-r2-libcchem	hpc/gamess	11/13/2017 UTC
GROMACS2023.2	hpc/gromacs	08/18/2023 UTC
NAMD3.0.1	hpc/namd	02/04/2025 UTC
vmd1.9.4a44	hpc/vmd	07/10/2020 UTC