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Achievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

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Achievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor
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  1. UCL-CCS/TIES_MD UCL-CCS/TIES_MD Public

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

    Python 30 6

  2. Ligand-Optimiser Ligand-Optimiser Public

    Python optimisation of atomistic ligand charges to maximize receptor binding affinity

    Python 12 6

  3. HarmonicBond_CUDA2SYCL HarmonicBond_CUDA2SYCL Public

    CUDA to SYCL conversion of the assembled bonded kernel from OpenMM

    C++

  4. cuda_chaos cuda_chaos Public

    CUDA code to iterate a range of dynamic systems which exhibit chaotic behaviour with Python API

    Jupyter Notebook