Adaptive landscape flattening scripts for MSLD
☆18Mar 10, 2026Updated last month
Alternatives and similar repositories for ALF
Users that are interested in ALF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Apr 23, 2026Updated last week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆75Mar 30, 2026Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆40Sep 4, 2024Updated last year
- Locally-Scaled Diffusion Maps, DM-d-MD☆12May 12, 2016Updated 9 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- ☆10Apr 25, 2026Updated last week
- Automatic CHARMM-GUI browser interaction with Python☆19Mar 20, 2023Updated 3 years ago
- ☆12Apr 18, 2026Updated 2 weeks ago
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated last year
- Store your chemical data in a single file!☆12May 7, 2025Updated 11 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Aug 12, 2025Updated 8 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Apr 9, 2026Updated 3 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- The public versio☆94Jun 26, 2023Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆127Apr 25, 2024Updated 2 years ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 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
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated 3 weeks ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Results and data from the pilot round of the Protein Engineering Tournament☆30Mar 25, 2025Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆12Updated this week
- Some collected tools for molecular simulation pipelines☆44Aug 18, 2018Updated 7 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- md++ code☆14Updated this week
- 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.
- programs and scripts for molecular structure analysis☆11Mar 26, 2026Updated last month
- pyProCT is an open source cluster analysis software especially adapted for jobs related with structural proteomics. Its approach allows u…☆10Aug 24, 2017Updated 8 years ago
- curated links and customized materials to support biomedical researchers in implementing open science approaches☆12Feb 9, 2026Updated 2 months ago
- ☆10May 17, 2021Updated 4 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- ☆11Aug 11, 2016Updated 9 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Jan 18, 2021Updated 5 years ago