sulfierry / free_energy_landscapeLinks
The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from molecular dynamics simulations. It focuses on extracting critical insights from collective variable (CV) data, enabling researchers to understand the energetics and dynamics of molecular systems in depth.
☆23Updated 6 months ago
Alternatives and similar repositories for free_energy_landscape
Users that are interested in free_energy_landscape are comparing it to the libraries listed below
Sorting:
- binding free energy estimator 2☆126Updated last week
- The public versio☆62Updated 2 years ago
- ☆67Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆146Updated this week
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- rdkit scripts making life easier☆70Updated 2 weeks ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 4 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago
- BitBIRCH clustering algorithm☆92Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆157Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- ☆77Updated 3 years ago
- ☆34Updated 11 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆83Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆54Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- Benchmark set for relative free energy calculations.☆113Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆114Updated 10 months ago
- Python scripts to convert CGenFF stream files to GROMACS format☆42Updated last month
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆164Updated last month
- ☆56Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated this week
- ☆85Updated last year
- Thompson Sampling☆74Updated 4 months ago