Gibbs sampling for expanded ensembles and replica exchange simulations
☆11Jun 1, 2014Updated 12 years ago
Alternatives and similar repositories for gibbs
Users that are interested in gibbs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆45Sep 29, 2026Updated 2 weeks ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆38Aug 20, 2025Updated last year
- Coarse-Grained SMILES (CGsmiles) A Versatile Line Notation for Molecular Representations Across Multiple Resolutions☆18Oct 2, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 4 months ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆22Jun 27, 2024Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Aug 12, 2026Updated 2 months ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Aug 28, 2026Updated last month
- an open-source implementation of induced point-dipole polarizable embedding☆13Aug 16, 2026Updated 2 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- Physical validation of molecular simulations☆66Oct 5, 2026Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Compare molecular structures after energy minimization in various force fields.☆11Aug 22, 2020Updated 6 years ago
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 5 months ago
- JupyterLab extension for py3Dmol☆23Jan 2, 2022Updated 4 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- Standalone charge assignment from Espaloma framework.☆49Oct 9, 2026Updated last week
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Nov 20, 2023Updated 2 years ago
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- 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.
- Python program for modelling and simulating polymers.☆45Jul 6, 2026Updated 3 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆13Oct 19, 2023Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Builder for molecular systems☆17Feb 3, 2026Updated 8 months ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 9 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆23Mar 13, 2018Updated 8 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆82Aug 31, 2026Updated last month
- 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.
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 3 months ago
- The MDAnalysis Toolkits Registry☆19Oct 11, 2026Updated last week
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 9 months ago
- Implementation of methods to sample from Boltzmann distributions☆22Jan 24, 2023Updated 3 years ago
- ☆12Oct 7, 2020Updated 6 years ago
- Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.☆10May 26, 2026Updated 4 months ago