MobleyLab / FreeSolv
Experimental and calculated small molecule hydration free energies
☆113Updated 2 years ago
Alternatives and similar repositories for FreeSolv:
Users that are interested in FreeSolv are comparing it to the libraries listed below
- OpenMM plugin to interface with PLUMED☆65Updated 3 months ago
- ☆61Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 months ago
- Martini 3 small-molecule database☆57Updated 6 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- Force fields produced by the Open Force Field Initiative☆146Updated last month
- the simple alchemistry library☆204Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆89Updated 6 months ago
- Atoms In Molecules Neural Network Potential☆102Updated 5 years ago
- ☆64Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- A Python package for calculating molecular features☆168Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Enable cheminformatics and quantum chemistry☆72Updated last year
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆98Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last week
- 📐 Symmetry-corrected RMSD in Python☆91Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Describe and apply transformation on molecular structures and topologies☆105Updated this week
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆113Updated 6 years ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆140Updated 2 months ago
- Benchmark set for relative free energy calculations.☆104Updated 8 months ago
- ☆123Updated 10 months ago
- Workshop teaching QMMM using Amber☆59Updated 2 years ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆44Updated this week