BioExcel
Center of Excellence for Computational Biomolecular Research
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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 117 repositories
- biobb_structure_checking Public
bioexcel/biobb_structure_checking’s past year of commit activity - galaxy-tools-compchem Public Forked from galaxycomputationalchemistry/galaxy-tools-compchem
📣 Galaxy Tools for Computational Chemistry
bioexcel/galaxy-tools-compchem’s past year of commit activity - utils_biobb Public
bioexcel/utils_biobb’s past year of commit activity - biobb_wf_pmx_tutorial Public
This tutorial aims to illustrate how to compute a fast-growth mutation free energy calculation, step by step, using the BioExcel Building Blocks library (biobb).
bioexcel/biobb_wf_pmx_tutorial’s past year of commit activity - 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_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