GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
☆188Sep 4, 2025Updated 7 months ago
Alternatives and similar repositories for GromacsWrapper
Users that are interested in GromacsWrapper are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Parameter/topology editor and molecular simulator☆452Updated this week
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,562Mar 30, 2026Updated last week
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆66Nov 26, 2025Updated 4 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆81Sep 5, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- a python package for the interfacial analysis of molecular simulations☆94Apr 3, 2026Updated last week
- An open library for the analysis of molecular dynamics trajectories☆707Mar 31, 2026Updated last week
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated 2 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆21Mar 13, 2018Updated 8 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- OFFICIAL: AnteChamber PYthon Parser interfacE☆248Feb 18, 2026Updated last month
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Apr 27, 2023Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆68Jan 3, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…☆890Updated this week
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- PDBFixer fixes problems in PDB files☆637Mar 10, 2026Updated last month
- Collective variables library for molecular simulation and analysis programs☆236Apr 2, 2026Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 7 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆345Mar 21, 2026Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Oct 12, 2025Updated 5 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- Dockerfile for GROMACS☆52Jun 29, 2023Updated 2 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆69Jun 1, 2025Updated 10 months ago
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Apr 2, 2026Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- An interoperable Python framework for biomolecular simulation.☆152Mar 26, 2026Updated 2 weeks ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆17Aug 31, 2022Updated 3 years ago
- Jupyter widget to interactively view molecular structures and trajectories☆918Feb 2, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Development version of plumed 2☆492Apr 3, 2026Updated last week
- Statistical models for biomolecular dynamics☆163Jan 26, 2021Updated 5 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago