abeebyekeen / CHAPERONgView external linksLinks
CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
☆59Aug 2, 2025Updated 6 months ago
Alternatives and similar repositories for CHAPERONg
Users that are interested in CHAPERONg are comparing it to the libraries listed below
Sorting:
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 7 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆80Apr 6, 2025Updated 10 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Jul 21, 2024Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆81Jan 8, 2025Updated last year
- Molecular Dynamics for Experimentalists☆65Nov 18, 2025Updated 2 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Supernova's MM-PBSA binding free energy calculation tool.☆11Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Jan 13, 2026Updated last month
- ☆21Dec 11, 2024Updated last year
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆13Jun 21, 2024Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated 9 months ago
- Fully automated high-throughput MD pipeline☆88Updated this week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Jan 28, 2026Updated 2 weeks ago
- Python scripts to convert CGenFF stream files to GROMACS format☆45Dec 12, 2025Updated 2 months ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆22Sep 26, 2024Updated last year
- ☆18Feb 6, 2026Updated last week
- ☆13May 15, 2024Updated last year
- OFFICIAL: AnteChamber PYthon Parser interfacE☆245Jan 13, 2026Updated last month
- Plotting graphs from XVGs generated by GROMACS in Python☆32Dec 16, 2025Updated 2 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 2 months 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
- Open-source online virtual screening tools for large databases☆35Dec 20, 2025Updated last month
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 8 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Feb 1, 2026Updated 2 weeks ago
- Automated bonded parameters for Martini 3☆25Jul 20, 2025Updated 6 months ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated last week
- some scripts for analysis of MD and CADD. And some tutorials.☆61Aug 12, 2024Updated last year
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆94Oct 25, 2025Updated 3 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆153Jan 22, 2026Updated 3 weeks ago
- ☆16Dec 2, 2025Updated 2 months ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- HemoPI2: Prediction of hemolytic activity of peptides against mammalian RBCs☆13Feb 10, 2025Updated last year
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- molecular dynamics simulation and analysis. 分子动力学模拟和分析。☆41Oct 3, 2019Updated 6 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆71Feb 9, 2026Updated last week
- GridMAT-MD membrane analysis program☆25Sep 15, 2018Updated 7 years ago