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Displaying 13 results
NVIDIA
NVIDIA
NVIDIA HPC SDK
The NVIDIA HPC SDK is a comprehensive suite of compilers, libraries and tools essential to maximizing developer productivity and the performance and portability of HPC applications.
Container
KTH Royal Institute of Technology
GROMACS
GROMACS is a popular molecular dynamics application used to simulate proteins and lipids.
Container
SISSA
Quantum ESPRESSO
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.
Container
Sandia National Lab
LAMMPS
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations.
Container
Sandia National Lab
LAMMPS
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations.
Container
Jefferson Lab
CHROMA
CHROMA is a Physics application designed for solving the theory of quarks and gluons.
Container
Open Source
Relion
RELION implements an empirical Bayesian approach for analysis of electron cryo-microscopy.
Container
Scripps
AutoDock-GPU
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.
Container
Julia
julia
The Julia programming language is a flexible dynamic language, appropriate for scientific and numerical computing, with performance comparable to traditional statically-typed languages.
Container
Tinker Tools
Tinker-HP
Tinker-HP is a CPUs and GPUs based, multi-precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM.
Container
UIUC
vmd
VMD is designed for modeling, visualization, and analysis of biomolecular systems such as proteins, nucleic acids, lipid membranes, carbohydrate structures, etc. VMD provides a wide variety of graphical representations for visualizing and coloring molecular structures: molecular surfaces, space-filling CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, secondary structure cartoons, and others.
Container
NVIDIA
NVIDIA
IndeX
NVIDIA IndeX™ is a leading volume visualization tool for HPC. It takes advantage of the computational horsepower of GPUs to deliver real-time performance on large datasets by distributing visualization workloads across a GPU-accelerated cluster.
Container
Jefferson Labs
Chroma
CHROMA is a Physics application designed for solving the theory of quarks and gluons.
Container

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