An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.
☆30Apr 1, 2024Updated 2 years ago
Alternatives and similar repositories for WHAM
Users that are interested in WHAM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for GEMS☆10Apr 18, 2026Updated 6 months ago
- ☆10May 31, 2021Updated 5 years ago
- TinkerModellor: An Efficient Tool for Building Biological Systems in Tinker Simulations☆12Oct 24, 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
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 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.
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- TUPÃ: Electric field analyses for molecular simulations☆27Jun 12, 2026Updated 4 months ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 5 years ago
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆17Oct 23, 2026Updated last week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Free Energy Landscape analysis tool.☆32Aug 17, 2026Updated 2 months ago
- Julia bindings to chemfiles☆44Aug 22, 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.
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆29Jun 8, 2024Updated 2 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- ☆10Jul 24, 2022Updated 4 years ago
- STRIDE: Protein secondary structure assignment from atomic coordinates☆16Apr 25, 2022Updated 4 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- ☆49Feb 17, 2026Updated 8 months ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 5 months ago
- Finding a lowest-energy pathway on a multidimensional landscape☆10Aug 4, 2023Updated 3 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.
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- setting up and analysing PMFs☆12Dec 5, 2022Updated 3 years ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Oct 20, 2026Updated last week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Parallelizable Gaussian Accelerated Molecular Dynamics☆11Mar 20, 2026Updated 7 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆21Oct 19, 2022Updated 4 years ago
- A set of benchmarks for biomolecular simulation tools☆14Mar 31, 2025Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆77Jun 30, 2026Updated 3 months ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 4 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.
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28May 4, 2026Updated 5 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Precompiled Windows binaries for GROMACS☆12May 10, 2022Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆16Nov 30, 2017Updated 8 years ago
- Enhanced sampling methods for molecular dynamics simulations☆47Dec 16, 2022Updated 3 years ago
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- Julia library to visualize molecules and other chemical structures☆22Jul 15, 2025Updated last year