Robust Equilibration Detection
☆34Aug 6, 2026Updated 2 months ago
Alternatives and similar repositories for red
Users that are interested in red are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated last year
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Automated calculation of cavity in molecular cages☆28Dec 7, 2025Updated 10 months 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.
- Python interface for Enhanced Monte Carlo (EMC)☆26Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 30, 2026Updated last week
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 11 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- The Open Free Energy toolkit☆338Updated this week
- Tools to build coarse grained models and perform simulations with OpenMM☆24Aug 12, 2026Updated last month
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆18Aug 1, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- the simple alchemistry test set☆10Nov 20, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆31Jan 21, 2026Updated 8 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆27Jul 19, 2021Updated 5 years ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- the simple alchemistry library☆247Jun 1, 2026Updated 4 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 2 months ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 2 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An interoperable Python framework for biomolecular simulation.☆172Sep 22, 2026Updated 2 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆42Sep 4, 2024Updated 2 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆22Jan 17, 2024Updated 2 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh☆16Jan 20, 2026Updated 8 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- ☆40Jul 17, 2024Updated 2 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.
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Package for consistent reporting of relative free energy results☆43Sep 22, 2026Updated 2 weeks ago
- A Python package to assist with parameterization and construction of all-atomistic polymer simulations☆18Feb 11, 2025Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆34Nov 13, 2022Updated 3 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- MDAnalysis tool to calculate membrane curvature.☆37Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago