openforcefield / openff-interchangeLinks
A project (and object) for storing, manipulating, and converting molecular mechanics data.
☆79Updated last week
Alternatives and similar repositories for openff-interchange
Users that are interested in openff-interchange are comparing it to the libraries listed below
Sorting:
- ☆61Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆64Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- core data models of the Open Free Energy ecosystem☆39Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 5 months ago
- High level API for using machine learning models in OpenMM simulations☆129Updated this week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 4 months ago
- ☆86Updated 2 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- ORCA Python Interface☆92Updated last week
- Systematic force field optimization.☆152Updated 10 months ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week