A fast solver for large scale MBAR/UWHAM equations
☆40Sep 4, 2024Updated last year
Alternatives and similar repositories for FastMBAR
Users that are interested in FastMBAR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated this week
- Printing text using protein structures☆14Aug 9, 2021Updated 4 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Jun 19, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆308Feb 12, 2026Updated 4 months ago
- Adaptive landscape flattening scripts for MSLD☆18Mar 10, 2026Updated 3 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆23Aug 25, 2023Updated 2 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12May 27, 2026Updated last month
- Conversion tool for molecular simulations☆229Jan 22, 2026Updated 5 months ago
- Weighted Ensemble simulation framework in Python☆61Jun 1, 2026Updated last month
- A tool for visualizing Martini force field simulations in VMD☆25May 11, 2026Updated last month
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆18Jun 24, 2026Updated last week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Robust Equilibration Detection☆29Feb 2, 2026Updated 4 months ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Parameter/topology editor and molecular simulator☆452Apr 9, 2026Updated 2 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Updated this week
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 11 months ago
- ☆88Jul 19, 2023Updated 2 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆227Jul 29, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- ☆12Jun 16, 2023Updated 3 years ago
- Physical validation of molecular simulations☆65Apr 6, 2026Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 8 months ago
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆89May 28, 2026Updated last month
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 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.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆36Aug 20, 2025Updated 10 months ago
- Fast PBC wrapping and unwrapping for VMD☆27Nov 25, 2024Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Jun 12, 2023Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆143Jun 22, 2026Updated last week
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last week