A fast solver for large scale MBAR/UWHAM equations
☆42Sep 4, 2024Updated 2 years ago
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☆16Sep 24, 2026Updated 2 weeks ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆20Jul 29, 2026Updated 2 months ago
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆318Feb 12, 2026Updated 7 months ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated 3 months 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.
- Adaptive landscape flattening scripts for MSLD☆19Jul 29, 2026Updated 2 months ago
- ☆23Aug 25, 2023Updated 3 years ago
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 8 months ago
- Weighted Ensemble simulation framework in Python☆61Sep 3, 2026Updated last month
- STable AutoCorrelation Integral Estimator for time-correlated data☆20Sep 25, 2026Updated 2 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- ☆12Jun 16, 2023Updated 3 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.
- Robust Equilibration Detection☆34Aug 6, 2026Updated 2 months ago
- A tool for visualizing Martini force field simulations in VMD☆28May 11, 2026Updated 4 months ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- The OpenMM Cookbook and Tutorials☆61Sep 18, 2026Updated 3 weeks ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Parameter/topology editor and molecular simulator☆455Updated this week
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 3 months ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆243Jul 29, 2024Updated 2 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 free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 months ago
- Physical validation of molecular simulations☆66Jul 6, 2026Updated 3 months ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 11 months 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
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- 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
- Best practice document for alchemical free energy calculations going to livecoms journal☆92May 28, 2026Updated 4 months 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.
- A Python library for constructing polymer topologies and coordinates☆24Sep 23, 2025Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆38Aug 20, 2025Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 5 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated last year
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆22May 2, 2026Updated 5 months ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆45Sep 29, 2026Updated last week
- Fast PBC wrapping and unwrapping for VMD☆28Nov 25, 2024Updated last year