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_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 - 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_pmx Public
Biobb_pmx is the Biobb module collection to perform PMX (http://pmx.mpibpc.mpg.de) executions.
bioexcel/biobb_pmx’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_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 - utils_biobb Public
bioexcel/utils_biobb’s past year of commit activity
