Reads Gromacs EDR file to populate a pandas dataframe
☆34Oct 12, 2025Updated 9 months ago
Alternatives and similar repositories for panedr
Users that are interested in panedr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python bindings for TNG file format☆13Oct 14, 2025Updated 9 months ago
- Parallel algorithms for MDAnalysis☆31Aug 2, 2024Updated last year
- a python package for the interfacial analysis of molecular simulations☆98Jul 9, 2026Updated last week
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 4 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆54Apr 27, 2023Updated 3 years ago
- AI Agents on 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 logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 14 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated last year
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- Best Practices article intended for LiveCoMS☆43Mar 26, 2026Updated 3 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- Command line interface for MDAnalysis☆23Jul 1, 2026Updated 2 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆68Nov 26, 2025Updated 7 months ago
- Automatic MARTINI parametrization of small organic molecules☆76May 28, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Mar 28, 2018Updated 8 years ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- A python script to perform QM/MM calculation.☆13Jul 7, 2026Updated 2 weeks ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆190May 20, 2026Updated 2 months ago
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- atomes: codeblocks dev files☆15Jun 12, 2026Updated last month
- Access to data for workshops and extended tests of MDAnalysis.☆19Apr 3, 2026Updated 3 months ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Conversion tool for molecular simulations☆229Jan 22, 2026Updated 5 months ago
- MDAnalysis wrapper around Packmol☆37May 1, 2023Updated 3 years ago
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆16Jul 20, 2018Updated 8 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 5 months ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 10 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆14Sep 24, 2022Updated 3 years ago
- Dockerfile for GROMACS☆52Jun 29, 2023Updated 3 years ago
- IDMSK dictionary converter☆30May 30, 2016Updated 10 years ago
- 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.
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last week
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆22Mar 13, 2018Updated 8 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆22Jan 17, 2024Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆19Oct 19, 2022Updated 3 years ago
- Tool to build force field input files for molecular simulation☆204Apr 1, 2026Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks ago