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@UCL-CCS

Centre for Computational Science (UCL)

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  1. EasyVVUQ EasyVVUQ Public

    Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.

    Jupyter Notebook 94 28

  2. TIES_MD TIES_MD Public

    Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

    Python 32 6

  3. SCEMa SCEMa Public

    HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

    C++ 19 7

  4. FabSim FabSim Public

    Superseded by FabSim3.

    Python 14 5

  5. HemePure HemePure Public

    HemeLB version with improved memory, compilation and scaling

    C++ 9 10

  6. Nbed Nbed Public

    Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

    Python 8 2

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