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 105 31

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 34 6

3. SCEMa SCEMa Public

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

   C++ 19 8

4. FabSim FabSim Public

   Superseded by FabSim3.

   Python 14 5

5. HemePure HemePure Public

   HemeLB version with improved memory, compilation and scaling

   C++ 13 17

6. Nbed Nbed Public

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

   Jupyter Notebook 11 3