Pinned Repositories
2021-04-22-qmmm-gromacs-cp2k
Repository for April 2021 training course in QM/MM simulation with GROMACS+CP2K
biobb
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
biobb_amber
Biobb_amber is a BioBB category for AMBER MD package.
biobb_md
Biobb_md is the Biobb module collection to perform molecular dynamics simulations.
biobb_structure_checking
CP2K_qmmm_input_preparation_scripts
A compilation of useful python scripts to create QM/MM CP2K inputfiles
cp2K_qmmm_tutorials_for_biological_simulations
Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
gromacs-2022-cp2k-tutorial
Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
gromacs-docker
Dockerfile for GROMACS
pymdsetup
BioExcel's Repositories
bioexcel/gromacs-2022-cp2k-tutorial
Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
bioexcel/2021-04-22-qmmm-gromacs-cp2k
Repository for April 2021 training course in QM/MM simulation with GROMACS+CP2K
bioexcel/CP2K_qmmm_input_preparation_scripts
A compilation of useful python scripts to create QM/MM CP2K inputfiles
bioexcel/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)
bioexcel/2021-10-20-febs-gromacs-tutorial
GROMACS introduction tutorial for FEBS workshop
bioexcel/2022-02-07-CSC-gromacs-cp2k-tutorial
bioexcel/2022-06-16-gromacs-cp2k-tutorial
bioexcel/bioexcel-exascale-co-design-benchmarks
Exascale co-design benchmarks and kernels. These either relate to or are extracted from the BioExcel core applications: GROMACS, HADDOCK, and CP2K
bioexcel/gmxbench
scripts to facilitate GROMACS benchmarking on (PRACE) HPC systems
bioexcel/haddock_pycompss
bioexcel/qmmm_demo_bss2020
GMX-CP2K use case demonstration
bioexcel/2022-02-01-gromacs-on-Discoverer
bioexcel/2022-03-30-gromacs-cp2k-tutorial
bioexcel/biobb-cwl-tutorial-template
Example Template for BioBB
bioexcel/biobb-wf-md-setup-protein-cwl
bioexcel/biobb_amber_old
bioexcel/biobb_galaxy
bioexcel/biobb_hpc_workflows
bioexcel/biobb_wf_command-line
This tutorial aims to illustrate the process of building up a command-line workflow using the BioExcel Building Blocks library (biobb).
bioexcel/biobb_wf_cwl_tutorial
bioexcel/biobb_wf_md_setup_membrane
bioexcel/biobb_wf_md_setup_remote
bioexcel/cwl-best-practice-guide
BioExcel Best Practice Guide: Creating workflows with Common Workflow Language
bioexcel/FluProCad-2.0
bioexcel/gromacs-hpccm-recipes-mult-stages
HPCCM recipes for GROMACS container
bioexcel/gromacs_bpg
bioexcel/intro-hpc-life-scientists-permed-bioexcel
Repo for "Introduction to HPC for Life Scientists" course to be run 2022Q1 in collaboration between BioExcel and PerMed
bioexcel/pmx_container
bioexcel/pmxlaunch
bioexcel/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks