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
- pmx_biobb Public
- utils_biobb Public
- biobb_adapters Public
Biobb_adapters is the Biobb module collection to use the building blocks with several workflow managers.
- biobb Public
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
- biobb_chemistry Public
Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
- biobb_haddock Public
biobb_haddock is the Biobb module collection to compute information-driven flexible protein-protein docking.
- biobb_pmx Public
Biobb_pmx is the Biobb module collection to perform PMX (http://pmx.mpibpc.mpg.de) executions.
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