Purdue University

The AutoDock Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function.

The Chroma package provides a toolbox and executables to carry out calculation of lattice Quantum Chromodynamics LQCD. It is built on top of the QDP++ QCD Data Parallel Layer which provides an abstract data parallel view of the lattice and provides lattice wide types and expressions, using expression templates, to allow straightforward encoding of LQCD equations.

The General Atomic and Molecular Electronic Structure Systems GAMESS program simulates molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.

The Julia programming language is a flexible dynamic language, appropriate for scientific and numerical computing, with performance comparable to traditional statically-typed languages.

MILC represents part of a set of codes written by the MIMD Lattice Computation MILC collaboration used to study quantum chromodynamics QCD, the theory of the strong interactions of subatomic physics. It performs simulations of four dimensional SU3 lattice gauge theory on MIMD parallel machines. Strong interactions are responsible for binding quarks into protons and neutrons and holding them all together in the atomic nucleus.

The NVIDIA HPC SDK C, C++, and Fortran compilers support GPU acceleration of HPC modeling and simulation applications with standard C++ and Fortran, OpenACC® directives, and CUDA®. GPU-accelerated math libraries maximize performance on common HPC algorithms, and optimized communications libraries enable standards-based multi-GPU and scalable systems programming.

NVIDIAs Clara Parabricks brings next generation sequencing to GPUs, accelerating an array of gold-standard tooling such as BWA-MEM, GATK4, Googles DeepVariant, and many more.

There is no ParaView client GUI in this container, but ParaView Web application is included.

QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D and periodic 3D solid-state systems.

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials.

The RAPIDS suite of software libraries gives you the freedom to execute end-to-end data science and analytics pipelines entirely on GPUs. It relies on NVIDIA® CUDA® primitives for low-level compute optimization, but exposes that GPU parallelism and high-bandwidth memory speed through user-friendly Python interfaces.

RELION for REgularized LIkelihood OptimizatioN implements an empirical Bayesian approach for analysis of electron cryo-microscopy Cryo-EM. Specifically it provides methods of refinement of singular or multiple 3D reconstructions as well as 2D class averages. RELION is an important tool in the study of living cells.

TorchANI is a PyTorch-based program for training/inference of ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces and other physical properties of molecular systems.