20 projects
biobb-pytorch
biobb_pytorch is the Biobb module collection to create and train ML & DL models.
biobb-cmip
biobb_cmip is the Biobb module collection to compute classical molecular interaction potentials.
biobb-gromacs
biobb_gromacs is the Biobb module collection to perform molecular dynamics simulations.
biobb-pmx
Biobb_pmx is the Biobb module collection to perform PMX (http://pmx.mpibpc.mpg.de) executions.
biobb-model
Biobb_model is the Biobb module collection to check and model 3d structures, create mutations or reconstruct missing atoms.
biobb-structure-utils
biobb_structure_utils is the Biobb module collection to perform basic manipulations on 3d structures.
biobb-structure-checking
BioBB_structure_checking performs MDWeb structure checking tool set as a command line utility.
biobb-analysis
Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.
biobb-io
Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.
biobb-chemistry
Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
biobb-amber
Biobb_amber is a BioBB category for AMBER MD package.
biobb-common
Biobb_common is the base package required to use the biobb packages.
pmx-biobb
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
biobb-adapters
Biobb_adapters is the Biobb module collection to use the building blocks with several workflow managers.
biobb-md
Deprecated Package: biobb_md is no longer maintained and has been superseded by the biobb_gromacs package. Biobb_md is the Biobb module collection to perform molecular dynamics simulations.
biobb-remote
Biobb_remote is the Biobb module for remote execution via ssl.
pypcazip
PCA-based molecular dynamics trajectory file compression and analysis.
biobb-structure-manager
BioBB_structure_manager is a library to efficiently load and process biomolecular 3D structures.
biobb
Biobb module collection.
biobb-wf-mutations
Lysozyme + Mutations workflow built using BioBB Based on the official Gromacs tutorial: http://www.mdtutorials.com/gmx/lysozyme/01_pdb2gmx.html
