CCPBioSim/python-workshop

A repository containing the build steps for the ccpbiosim workshop on Python

13 Dependabot PRs 7 3 Jupyter Notebook
Last synced: 2 months ago

CCPBioSim/CodeEntropy

Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell ...

13 Dependabot PRs 11 1 Python
Last synced: 4 months ago

CCPBioSim/protein-analysis-workshop

Analysis of protein simulations with MDTraj

11 Dependabot PRs 1 0 Jupyter Notebook
Last synced: 9 days ago

CCPBioSim/clustering-workshop

A repository containing the build steps for the ccpbiosim workshop on Clustering.

11 Dependabot PRs 10 1 Jupyter Notebook
Last synced: about 2 months ago

CCPBioSim/structure-validation-uglymol Fork

A repo to handle the build pipeline for an uglymol instance for the structure validation workshop

11 Dependabot PRs 1 0 HTML
Last synced: 9 days ago

CCPBioSim/nemd-workshop

A repository containing the build steps for the ccpbiosim workshop on non-equilibrium MD

10 Dependabot PRs 2 0 Jupyter Notebook
Last synced: 4 months ago

CCPBioSim/mm-gbsa-workshop

MM-GBSA analysis of simulations using OpenMM and ParmEd

9 Dependabot PRs 2 0 Jupyter Notebook
Last synced: 2 months ago

CCPBioSim/aiida-gpcr-workshop Fork

A repository containing the build steps for the PSDI workshop on AiiDA tools for data collection

9 Dependabot PRs 1 0 Dockerfile
Last synced: 3 months ago

CCPBioSim/basic-analysis-workshop

A repository containing the build steps for the ccpbiosim workshop on basic analysis

9 Dependabot PRs 5 0 Jupyter Notebook
Last synced: 3 months ago

CCPBioSim/aiida-amber

An Amber plugin for AiiDA

9 Dependabot PRs 2 2 Python
Last synced: about 2 months ago

CCPBioSim/aiida-gromacs

A GROMACS plugin for AiiDA

8 Dependabot PRs 8 4 Python
Last synced: about 2 months ago

CCPBioSim/pca-workshop

A repository containing the build steps for the ccpbiosim workshop on PCA

8 Dependabot PRs 7 1 Jupyter Notebook
Last synced: 16 days ago

CCPBioSim/jupyterhub-base Fork

A base container image derived from jupyterhub base containers with some extra utilities installed.

8 Dependabot PRs 1 0 Dockerfile
Last synced: about 2 months ago

CCPBioSim/protein-preparation-workshop

Preparing protein (only) systems for MD simulation using Ambertools (plus CBAtools)

8 Dependabot PRs 1 0 Jupyter Notebook
Last synced: about 1 month ago

CCPBioSim/qmmm-workshop

A repository containing the build steps for the ccpbiosim workshop on QM/MM

8 Dependabot PRs 68 21 Jupyter Notebook
Last synced: 15 days ago

CCPBioSim/structure-validation-workshop Fork

A repository containing the build steps for the ccpbiosim workshop on Structure Validation

7 Dependabot PRs 1 0 Jupyter Notebook
Last synced: about 1 month ago

CCPBioSim/aiida-lysozyme-workshop Fork

A repository containing the build steps for the PSDI workshop on AiiDA tools for data collection

7 Dependabot PRs 1 0 Dockerfile
Last synced: 2 months ago

CCPBioSim/dna-workshop

7 Dependabot PRs 1 0 Jupyter Notebook
Last synced: 3 months ago

CCPBioSim/coarse-graining-workshop Fork

Introduction to Coarse Graining with YidC: CCPBioSim Training Week 2025

7 Dependabot PRs 1 0 Jupyter Notebook
Last synced: 20 days ago

CCPBioSim/ubiquitin-analysis-workshop

A repository containing the build steps for the ccpbiosim workshop on Ubiquitin analysis

7 Dependabot PRs 2 0 Jupyter Notebook
Last synced: 4 months ago

CCPBioSim/protein-ml-workshop

Workshop on application of machine learning methoids to the analysis of MD simulation data

6 Dependabot PRs 1 0 Jupyter Notebook
Last synced: 17 days ago

CCPBioSim/equilibration-workshop

A repository containing the build steps for the ccpbiosim workshop on Equilibration

6 Dependabot PRs 3 0 Jupyter Notebook
Last synced: 8 days ago

CCPBioSim/docking-workflow

A repository containing the build steps for the ccpbiosim workshop on docking

6 Dependabot PRs 6 0 Jupyter Notebook
Last synced: 3 months ago

CCPBioSim/basic-statistics-workshop

A repository containing the build steps for the ccpbiosim workshop on basic statistics

6 Dependabot PRs 4 1 Jupyter Notebook
Last synced: 5 days ago

CCPBioSim/pdb2pqr-workshop

A repository containing the build steps for the ccpbiosim workshop on PDB2PQR Resources

5 Dependabot PRs 2 0 Jupyter Notebook
Last synced: 20 days ago

CCPBioSim/openff-workshop Fork

Materials for the workshop during the 2025 CCPBioSim Training Week

4 Dependabot PRs 1 0 Jupyter Notebook
Last synced: 5 months ago

CCPBioSim/protein-simulation-workshop

Workshop introducing simple MD simulations of a protein using Amber and OpenMM-based approaches

4 Dependabot PRs 2 0 Jupyter Notebook
Last synced: 16 days ago

CCPBioSim/ccpbiosim.github.io

A developer facing web resource with various information and dashboards for the core ccpbiosim dev team

2 Dependabot PRs 2 0 Python
Last synced: 29 days ago

CCPBioSim/biosimdb-app

1 Dependabot PR

CCPBioSim/com_ccpbiosim

1 Dependabot PR

CCPBioSim/aiida-plugin-testenv

This repository contains the a base image for building a test environment with python, conda, and mamba installed for...

1 Dependabot PR 1 2 Dockerfile
Last synced: 27 days ago