Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
☆22Jun 27, 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:
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆28Apr 1, 2024Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 10 months ago
- MemSurfer is a software tool to compute bilayer membrane surfaces.☆28May 23, 2024Updated 2 years ago
- 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.
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13May 19, 2026Updated last month
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13May 3, 2026Updated last month
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆45Dec 16, 2022Updated 3 years ago
- ☆11May 29, 2020Updated 6 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- On-the-fly calculation of Transport Properties☆30Jun 19, 2023Updated 3 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- An API btw Quantum ESPRESSO and Python☆21Jan 28, 2022Updated 4 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- High-throughput workflows to calculate surface energies of solids.☆12Jun 24, 2024Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆42Apr 27, 2026Updated 2 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Classical molecular simulation code☆173Jul 13, 2024Updated 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.
- Python Suite for Advanced General Ensemble Simulations☆103Updated this week
- A collection of tools for DNA modelling☆25Jun 4, 2026Updated 3 weeks ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆20Jun 18, 2026Updated last week
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 5 months ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆138May 24, 2024Updated 2 years ago
- ☆34Dec 4, 2022Updated 3 years ago
- Implementation of methods to sample from Boltzmann distributions☆22Jan 24, 2023Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- 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.
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆25Oct 18, 2019Updated 6 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆15Nov 27, 2023Updated 2 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)☆23May 14, 2023Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated 3 weeks ago
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 3 weeks ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆21Feb 7, 2023Updated 3 years ago