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:
- Field-theoretic simulation and random phase approximation Python codes for polyampholyte phase-separation☆14Jul 23, 2024Updated 2 years ago
- 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.☆46Sep 29, 2026Updated last month
- Coarse-Grained SMILES (CGsmiles) A Versatile Line Notation for Molecular Representations Across Multiple Resolutions☆20Oct 2, 2026Updated last month
- 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.
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆38Oct 17, 2026Updated 3 weeks ago
- ☆10Sep 22, 2025Updated last year
- 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
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 9 months ago
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 5 months ago
- SOURSOP is an analysis suite for molecular simulations of intrinsically disordered proteins☆13Oct 1, 2026Updated last month
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Oct 29, 2026Updated last week
- Tools to build coarse grained models and perform simulations with OpenMM☆24Aug 12, 2026Updated 2 months ago
- Implementation of Energy Based Clustering☆11Jul 20, 2023Updated 3 years ago
- 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.
- Python package for finding coexisting phases in multicomponent mixtures.☆12Updated this week
- ☆16Dec 24, 2016Updated 9 years ago
- Compare molecular structures after energy minimization in various force fields.☆11Aug 22, 2020Updated 6 years ago
- ☆10Jul 3, 2023Updated 3 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Oct 29, 2026Updated last week
- Topological Data Analysis on protein structures from crystalized structures and AlphaFold DB.☆12Feb 4, 2026Updated 9 months ago
- Physical validation of molecular simulations☆66Oct 5, 2026Updated last month
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- JupyterLab extension for py3Dmol☆23Jan 2, 2022Updated 4 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- 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
- an open-source implementation of induced point-dipole polarizable embedding☆13Aug 16, 2026Updated 2 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆13Oct 19, 2023Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆49Oct 28, 2026Updated last week
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- 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.
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- Python program for modelling and simulating polymers.☆47Jul 6, 2026Updated 4 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 3 months ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 9 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago