MobleyLab / FreeSolv
Experimental and calculated small molecule hydration free energies
☆107Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for FreeSolv
- OpenMM plugin to interface with PLUMED☆59Updated last week
- the simple alchemistry library☆199Updated last week
- Martini 3 small-molecule database☆54Updated 3 months ago
- ☆59Updated this week
- Force fields produced by the Open Force Field Initiative☆140Updated last week
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆119Updated 6 months ago
- Automatic MARTINI parametrization of small organic molecules☆61Updated 2 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- Describe and apply transformation on molecular structures and topologies☆99Updated this week
- ☆96Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- Benchmark set for relative free energy calculations.☆99Updated 6 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆17Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆119Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- ☆64Updated 10 months ago
- Atoms In Molecules Neural Network Potential☆98Updated 5 years ago
- An open source Python framework for transition interface and path sampling calculations.☆106Updated last week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆85Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆109Updated 5 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆93Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆137Updated 2 months ago
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 months ago
- A Python package for calculating molecular features☆165Updated this week