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2020-10-cp2k_qmmm_intro

Course materials for "Practical Introduction to QM/MM using CP2K for biomolecular modelling" (https://www.archer2.ac.uk/training/courses/201013-cp2k)

2020_06_09_online_ambertools4cp2k

2021-04-22-qmmm-gromacs-cp2k

Repository for April 2021 training course in QM/MM simulation with GROMACS+CP2K

2021-10-20-febs-gromacs-tutorial

GROMACS introduction tutorial for FEBS workshop

2022-02-01-gromacs-on-discoverer

2022-02-07-csc-gromacs-cp2k-tutorial

2022-03-30-gromacs-cp2k-tutorial

2022-06-16-gromacs-cp2k-tutorial

acpype_container

ambertools_singularity

ansible-cwl

Deploy various implementations of CWL

biobb

Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

biobb-cwl-tutorial-template

Example Template for BioBB

biobb-wf-md-setup-protein-cwl

biobb_adapters

Biobb_adapters is the Biobb module collection to use the building blocks with several workflow managers.

biobb_amber

Biobb_amber is a BioBB category for AMBER MD package.

biobb_amber_old

biobb_analysis

Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.

biobb_chemistry

Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.

biobb_cmip

biobb_common

Biobb_common is the base package required to use the biobb packages.

biobb_community_wfs

biobb_cp2k

biobb_dna

Biobb_dna is the Biobb module collection to perform analyses and transformations on nucleic acid trajectories and helical parameter data.

biobb_documentation

Documentation for the creation of a new BioExcel building block from scratch.

biobb_flexdyn

biobb_flexdyn is a BioBB category for studies on the conformational landscape of native proteins.

biobb_flexserv

Biobb_flexserv is a BioBB category for biomolecular flexibility studies on protein 3D structures.

biobb_galaxy

biobb_godmd

biobb_godmd is a BioBB category for the GOdMD tool

biobb_gromacs