RashmiKumari / g_mmpbsaView external linksLinks
MM-PBSA method for GROMACS. For full description, please visit homepage:
☆68Jun 1, 2025Updated 8 months ago
Alternatives and similar repositories for g_mmpbsa
Users that are interested in g_mmpbsa are comparing it to the libraries listed below
Sorting:
- 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
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- Trusted force field files for gromacs☆68Oct 31, 2024Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆69Oct 22, 2025Updated 3 months ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆51Jul 5, 2022Updated 3 years ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 11 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- ☆32Apr 18, 2025Updated 9 months ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆185Sep 4, 2025Updated 5 months ago
- Dynamics PyMOL Plugin☆47Apr 19, 2024Updated last year
- Dockerfile for GROMACS☆52Jun 29, 2023Updated 2 years ago
- Supernova's MM-PBSA binding free energy calculation tool.☆11Updated this week
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- Set of useful HADDOCK utility scripts☆57Sep 19, 2025Updated 4 months ago
- Automatically exported from code.google.com/p/acpype☆12May 11, 2015Updated 10 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- ☆17Sep 30, 2025Updated 4 months ago
- ☆13Dec 18, 2019Updated 6 years ago
- ☆67Updated this week
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Apr 23, 2016Updated 9 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Mar 26, 2019Updated 6 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆334Jan 25, 2026Updated 3 weeks ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆128Apr 25, 2024Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- Force Distribution Analysis (FDA) for GROMACS☆35Jun 18, 2024Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 5 months ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆245Jan 13, 2026Updated last month
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- C-library for calculating Solvent Accessible Surface Areas☆176Nov 15, 2025Updated 3 months ago
- ☆70Jul 3, 2024Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- AutoDock CrankPep for peptide and disordered protein docking☆57Oct 28, 2025Updated 3 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Mar 24, 2023Updated 2 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 5 years ago
- Copernicus☆18Oct 27, 2017Updated 8 years ago