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  • Displaying 15 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
      Sandia National Lab
      LAMMPS
      Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations.
        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
          Open Source
          Relion
          RELION implements an empirical Bayesian approach for analysis of electron cryo-microscopy.
            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
              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
                  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
                      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
                        Open Porous Media Initiative
                        LBPM
                        LBPM is an open source software framework designed to model flow processes based on digital rock physics
                          Container
                          Jefferson Labs
                          Chroma
                          CHROMA is a Physics application designed for solving the theory of quarks and gluons.
                          Container
                          Roitberg group
                          TorchANI
                          TorchANI is a PyTorch implementation of ANI and contains classes like AEVComputer, ANIModel, and EnergyShifter that can be pipelined to compute molecular energies from the 3D coordinates of molecules
                            Container

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