Software for automated processing of alchemical free energy calculations
☆12Nov 7, 2022Updated 3 years ago
Alternatives and similar repositories for FreeEnergyNetworkAnalysis
Users that are interested in FreeEnergyNetworkAnalysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- ☆18Jan 15, 2026Updated 6 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- 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.
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- ☆31Jul 8, 2026Updated last month
- Software package for FEP☆23Updated this week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- ☆13Sep 19, 2022Updated 3 years ago
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆12Feb 18, 2022Updated 4 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.
- Density based object completion over PBC.☆33Apr 23, 2026Updated 3 months ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆18Mar 8, 2019Updated 7 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 2 months ago
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 23, 2026Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- the simple alchemistry library☆241Jun 1, 2026Updated 2 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated last month
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 9 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 4 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 28, 2026Updated last week
- ☆48Feb 17, 2026Updated 5 months ago
- ☆20Feb 6, 2017Updated 9 years ago
- ☆38Feb 14, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- ☆39Jun 10, 2023Updated 3 years ago
- A graduate-level elective course: Python Programming for Life Science Students☆10Mar 26, 2026Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 3 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Contact map analysis for biomolecules; based on MDTraj☆50May 9, 2026Updated 3 months ago