BioExcel
Center of Excellence for Computational Biomolecular Research
Popular repositories
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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
Showing 10 of 114 repositories
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- utils_biobb Public
- biobb_structure_utils Public
Biobb_structure_utils is the Biobb module collection to modify or extract information from a PDB structure file, such as pulling out a particular model or chain, removing water molecules or ligands, or renumbering or sorting atoms or residues.
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- biobb_flexserv Public
Biobb_flexserv is a BioBB category for biomolecular flexibility studies on protein 3D structures.
- biobb_flexdyn Public
biobb_flexdyn is a BioBB category for studies on the conformational landscape of native proteins.
- biobb_cp2k Public