Modeling with limited data
☆66Dec 15, 2025Updated 10 months ago
Alternatives and similar repositories for meld
Users that are interested in meld are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆21Apr 17, 2023Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆82Aug 31, 2026Updated last month
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆221Oct 18, 2026Updated last week
- ☆14Sep 1, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated 2 months ago
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Oct 23, 2026Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆36Sep 13, 2023Updated 3 years ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17May 22, 2020Updated 6 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆28Aug 20, 2020Updated 6 years ago
- Tinker-GPU: Next Generation of Tinker with GPU Support☆57Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆103Aug 10, 2026Updated 2 months 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
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 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.
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Aug 29, 2026Updated 2 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- ☆13Oct 3, 2017Updated 9 years ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated last year
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 4 years ago
- BioEn - Bayesian Inference Of ENsembles☆25Feb 6, 2024Updated 2 years ago
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆130Oct 20, 2026Updated last week
- Simple protein-ligand complex simulation with OpenMM☆95Sep 6, 2023Updated 3 years ago
- A Python Package for Protein Dynamics Analysis☆560Oct 4, 2026Updated 3 weeks ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Mar 11, 2026Updated 7 months ago
- Convert coarse-grained protein structure to all-atom model☆63Jun 7, 2025Updated last year
- ☆36Mar 2, 2026Updated 7 months ago