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_pmx Public
Biobb_pmx is the Biobb module collection to perform PMX (http://pmx.mpibpc.mpg.de) executions.
- biobb_pdb_tools Public
- biobb_model Public
Biobb_model is the Biobb module collection to check and model 3d structures, create mutations or reconstruct missing atoms.
- biobb_mem Public
- biobb_io Public
Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.
- biobb_haddock Public
biobb_haddock is the Biobb module collection to compute information-driven flexible protein-protein docking.
- biobb_gromacs Public
- biobb_cp2k Public
- biobb_flexserv Public
Biobb_flexserv is a BioBB category for biomolecular flexibility studies on protein 3D structures.
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