GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
☆189Sep 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☆450Apr 9, 2026Updated 3 weeks ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,572Updated this 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 5 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆83Sep 5, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- a python package for the interfacial analysis of molecular simulations☆94Apr 24, 2026Updated last week
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆22Mar 13, 2018Updated 8 years ago
- An open library for the analysis of molecular dynamics trajectories☆712Apr 7, 2026Updated 3 weeks ago
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated 3 months ago
- the simple alchemistry library☆237Jan 23, 2026Updated 3 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆137May 24, 2024Updated last year
- OFFICIAL: AnteChamber PYthon Parser interfacE☆249Feb 18, 2026Updated 2 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Apr 27, 2023Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆68Jan 3, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…☆903Updated this week
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- PDBFixer fixes problems in PDB files☆642Mar 10, 2026Updated last month
- Collective variables library for molecular simulation and analysis programs☆236Apr 22, 2026Updated last week
- An interoperable Python framework for biomolecular simulation.☆157Apr 23, 2026Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 8 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆351Mar 21, 2026Updated last month
- 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 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆16Dec 24, 2016Updated 9 years ago
- 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:☆68Jun 1, 2025Updated 11 months ago
- psi4+RDKit☆107May 13, 2025Updated 11 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Updated this week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- 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
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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☆494Apr 20, 2026Updated last week
- Statistical models for biomolecular dynamics☆166Jan 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