An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.
☆28Apr 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:
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- TUPÃ: Electric field analyses for molecular simulations☆24Feb 14, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Free Energy Landscape analysis tool.☆30Feb 15, 2025Updated last year
- ☆46Feb 17, 2026Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆19Oct 19, 2022Updated 3 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Atomistic machine learning models you can use everywhere for everything☆38Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆44Dec 16, 2022Updated 3 years ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 4 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 4 months ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆44Nov 4, 2025Updated 5 months ago
- A bare metal Python library for building and manipulating protein molecular structures☆19Apr 2, 2026Updated last week
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Aug 10, 2025Updated 8 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Precompiled Windows binaries for GROMACS☆11May 10, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Development version of plumed 2☆492Apr 3, 2026Updated last week
- ☆19Feb 6, 2017Updated 9 years ago
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆23Sep 26, 2024Updated last year
- Automatic CHARMM-GUI browser interaction with Python☆18Mar 20, 2023Updated 3 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- GridMAT-MD membrane analysis program☆25Sep 15, 2018Updated 7 years ago
- PiViewer: an open-source tool for automated detection and display of pi-pi interactions☆14Jun 6, 2018Updated 7 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative struct…☆37Feb 14, 2024Updated 2 years ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- OpenMM plugin to interface with PLUMED☆77Jan 15, 2026Updated 2 months ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- Describe and apply transformation on molecular structures and topologies☆141Mar 30, 2026Updated last week