qubekit / QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
☆98Updated 9 months ago
Alternatives and similar repositories for QUBEKit:
Users that are interested in QUBEKit are comparing it to the libraries listed below
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- ☆58Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- High level API for using machine learning models in OpenMM simulations☆101Updated last month
- Enable cheminformatics and quantum chemistry☆73Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Molecular structure optimizer☆117Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- ☆63Updated 4 months ago
- tmQM dataset files☆53Updated last month
- ☆46Updated 7 months ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 months ago
- AI-enhanced computational chemistry☆79Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆104Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Martini 3 small-molecule database☆59Updated 8 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- ☆54Updated 3 weeks ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- code for single-ended and double-ended molecular GSM☆56Updated 3 months ago