BrooksResearchGroup-UM / pyCHARMM-WorkshopView external linksLinks
pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.
☆72Jan 30, 2026Updated 2 weeks ago
Alternatives and similar repositories for pyCHARMM-Workshop
Users that are interested in pyCHARMM-Workshop are comparing it to the libraries listed below
Sorting:
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 10 months ago
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 6 months ago
- ☆18Nov 10, 2021Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆139Nov 10, 2025Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆81Jan 8, 2025Updated last year
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Apr 26, 2024Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Aug 14, 2020Updated 5 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated last week
- ☆55Nov 25, 2025Updated 2 months ago
- MMTSB Tool Set☆33Jan 26, 2026Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Jan 27, 2026Updated 2 weeks ago
- Adaptive landscape flattening scripts for MSLD☆17Updated this week
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆295Dec 8, 2025Updated 2 months ago
- MDverse web scrapper 🔎🔧📄☆15Feb 8, 2026Updated last week
- ☆20May 28, 2025Updated 8 months ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated 10 months ago
- the simple alchemistry library☆234Jan 23, 2026Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- binding free energy estimator 2☆137Jan 21, 2026Updated 3 weeks ago
- ☆69Jul 19, 2023Updated 2 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 4 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Oct 26, 2025Updated 3 months ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Apr 23, 2016Updated 9 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Sep 12, 2024Updated last year
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆21Nov 6, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆163Feb 1, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated last week
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- Tree Search Molecular Dynamics Simulation☆11Aug 25, 2019Updated 6 years ago
- Analysis of alphafold and colabfold results☆35Dec 25, 2025Updated last month
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago