☆61Jul 10, 2025Updated 8 months ago
Alternatives and similar repositories for qforce
Users that are interested in qforce are comparing it to the libraries listed below
Sorting:
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- Molecular simulation toolkit☆20Sep 17, 2025Updated 6 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated 3 weeks ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 5 years ago
- Systematic force field optimization.☆158Updated this week
- the simple alchemistry library☆235Jan 23, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Updated 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…☆55May 3, 2024Updated last year
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated 2 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- Martini 3 small molecule database☆71Oct 3, 2025Updated 5 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆47Aug 19, 2024Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- Molecular kaleidoscope☆15Apr 11, 2018Updated 7 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Mar 2, 2026Updated 2 weeks ago
- ☆12Jan 1, 2019Updated 7 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Mar 13, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- Python API for the extended tight binding program package☆124Sep 3, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- ☆48Updated this week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 5 months ago
- ☆64Dec 10, 2025Updated 3 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆150Mar 10, 2026Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Jul 26, 2021Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Feb 25, 2026Updated 3 weeks ago