Pinned Loading

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 32 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