A free energy command line tool using alchemlyb
☆17Dec 11, 2022Updated 3 years ago
Alternatives and similar repositories for flamel
Users that are interested in flamel are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 8 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- the simple alchemistry test set☆10Nov 20, 2025Updated 4 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Aug 14, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular kaleidoscope☆15Apr 11, 2018Updated 7 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 5 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 11, 2026Updated 2 weeks ago
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- ☆11May 7, 2024Updated last year
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 4 months ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 13 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- ☆18Jul 29, 2025Updated 7 months ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 5 months ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- An example Jupyter Notebook for calculating partial charges using Psi4☆12Dec 5, 2021Updated 4 years ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 8 months ago
- ☆14Sep 18, 2023Updated 2 years ago
- A Docker container for running Margarita, a web front-end for Reposado.☆12Sep 28, 2020Updated 5 years ago
- ☆16Jul 28, 2022Updated 3 years 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.
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- This repo contains the solutions for the book Python Programming And Numerical Methods: A Guide For Engineers And Scientists☆11Jul 31, 2021Updated 4 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 3 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- Experimental and calculated small molecule hydration free energies☆136Oct 14, 2022Updated 3 years ago
- ☆17Nov 19, 2024Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- 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.
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 11 months ago
- Command line interface for MDAnalysis☆23Jan 23, 2026Updated 2 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated 10 months ago
- ☆17Sep 7, 2023Updated 2 years ago