Pinned Loading
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UCL-CCS/TIES_MD
UCL-CCS/TIES_MD PublicPython package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
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Ligand-Optimiser
Ligand-Optimiser PublicPython optimisation of atomistic ligand charges to maximize receptor binding affinity
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HarmonicBond_CUDA2SYCL
HarmonicBond_CUDA2SYCL PublicCUDA to SYCL conversion of the assembled bonded kernel from OpenMM
C++
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cuda_chaos
cuda_chaos PublicCUDA code to iterate a range of dynamic systems which exhibit chaotic behaviour with Python API
Jupyter Notebook
9 contributions in the last year
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