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_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_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.
bioexcel/biobb_structure_utils’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_pdb_tools Public
bioexcel/biobb_pdb_tools’s past year of commit activity - biobb_model Public
Biobb_model is the Biobb module collection to check and model 3d structures, create mutations or reconstruct missing atoms.
bioexcel/biobb_model’s past year of commit activity - biobb_gromacs Public
bioexcel/biobb_gromacs’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
