BioExcel
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gromacs-2022-cp2k-tutorial
gromacs-2022-cp2k-tutorial PublicSample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
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cp2K_qmmm_tutorials_for_biological_simulations
cp2K_qmmm_tutorials_for_biological_simulations PublicSeveral QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
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Repositories
- biobb_adapters Public
Biobb_adapters is the Biobb module collection to use the building blocks with several workflow managers.
bioexcel/biobb_adapters’s past year of commit activity - biobb_analysis Public
Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.
bioexcel/biobb_analysis’s past year of commit activity - biobb_pytorch Public
Biobb_pytorch is the Biobb module collection to create and train ML & DL models using the popular PyTorch Python library.
bioexcel/biobb_pytorch’s past year of commit activity - biobb_haddock Public
biobb_haddock is the Biobb module collection to compute information-driven flexible protein-protein docking.
bioexcel/biobb_haddock’s past year of commit activity - biobb_flexserv Public
Biobb_flexserv is a BioBB category for biomolecular flexibility studies on protein 3D structures.
bioexcel/biobb_flexserv’s past year of commit activity - biobb_flexdyn Public
biobb_flexdyn is a BioBB category for studies on the conformational landscape of native proteins.
bioexcel/biobb_flexdyn’s past year of commit activity - biobb_chemistry Public
Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
bioexcel/biobb_chemistry’s past year of commit activity
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