In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
☆35Oct 15, 2020Updated 6 years ago
Alternatives and similar repositories for SolvationToolkit
Users that are interested in SolvationToolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Oct 16, 2022Updated 4 years ago
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 5 years ago
- Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations in protein-protein and protein-ligand systems☆11Mar 30, 2022Updated 4 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆15Jul 28, 2022Updated 4 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆21Feb 17, 2025Updated last year
- ☆16Apr 10, 2019Updated 7 years ago
- psi4+RDKit☆107May 13, 2025Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated last year
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆34Oct 12, 2025Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 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.
- Standalone charge assignment from Espaloma framework.☆49Updated this week
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Build protein-protein complexes and compute binding descriptors☆11Aug 19, 2022Updated 4 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 5 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 3 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 9 years ago
- Functions for analyzing molecular simulations according to scattering experiments☆10Aug 20, 2021Updated 5 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- Quantifying the nativeness of antibody sequences using long short-term memory networks☆18Dec 17, 2021Updated 4 years ago
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated 3 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Kinase-focused fragment library☆70Jun 3, 2026Updated 4 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week
- 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.
- OpenMM plugin to interface with PLUMED☆82Aug 31, 2026Updated last month
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 years ago
- ☆13Nov 29, 2024Updated last year
- ☆14Sep 4, 2021Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆41Apr 7, 2022Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Aug 8, 2026Updated 2 months ago