openforcefield / openff-interchangeLinks
A project (and object) for storing, manipulating, and converting molecular mechanics data.
☆77Updated this week
Alternatives and similar repositories for openff-interchange
Users that are interested in openff-interchange are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- ☆60Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- ORCA Python Interface☆71Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆65Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- A package for all physics based/related models☆53Updated 10 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- MLP training for molecular systems☆49Updated this week
- High level API for using machine learning models in OpenMM simulations☆118Updated 3 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 11 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- core data models of the Open Free Energy ecosystem☆36Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- OpenFF NAGL☆17Updated last week
- Automated tools for submitting molecules to QCFractal☆27Updated last week
- ☆84Updated 11 months ago
- a python package for the interfacial analysis of molecular simulations☆91Updated last week