HPC Collection

HPC Collection

Logo for HPC Collection
This collection provides access to the top HPC applications for Molecular Dynamics, Quantum Chemistry, and Scientific visualization.
March 16, 2023
Sorry, your browser does not support inline SVG.
Helm Charts
Sorry, your browser does not support inline SVG.
Sorry, your browser does not support inline SVG.
Sorry, your browser does not support inline SVG.

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.


Varies with entities. See respective product pages.


  1. HPC Visualization Container User Guide
  2. Using The NVIDIA HPC SDK with Containers
  3. GPU-accelerated Application Catalog