BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.
☆20Oct 28, 2026Updated last week
Alternatives and similar repositories for BLaDE
Users that are interested in BLaDE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Adaptive landscape flattening scripts for MSLD☆20Oct 20, 2026Updated 2 weeks ago
- structures and data for https://doi.org/10.1039/D1SC03472C☆10Sep 27, 2022Updated 4 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆77Jun 30, 2026Updated 4 months ago
- A fast solver for large scale MBAR/UWHAM equations☆42Sep 4, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 28, 2026Updated last week
- 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.
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆15May 15, 2026Updated 5 months ago
- LamNet: an Alchemical-Path-Aware Graph Neural Network to Accelerate Binding Free Energy Calculation☆15Updated this week
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Oct 26, 2026Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆173Aug 18, 2026Updated 2 months ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 3 weeks ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 16, 2026Updated 3 weeks 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.
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Locally-Scaled Diffusion Maps, DM-d-MD☆12May 12, 2016Updated 10 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Package for consistent reporting of relative free energy results☆43Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 5 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- A library to align rigid molecules and clusters☆13Updated this week
- ☆10May 17, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 8 years ago
- ☆11Oct 28, 2022Updated 4 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Updated this week
- VMD Tcl language scripts of molecular dynamics modeling, analyzing, and visualization.☆11Apr 12, 2020Updated 6 years ago
- This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands tha…☆10Dec 23, 2020Updated 5 years ago
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 6 months ago
- Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sand…☆18Oct 27, 2026Updated last week
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 3 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.
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆20Jan 25, 2026Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 7 months ago
- ☆12Jun 16, 2023Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 10 months ago
- ☆90Jul 19, 2023Updated 3 years ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago