leeping / forcebalanceLinks
Systematic force field optimization.
☆155Updated last year
Alternatives and similar repositories for forcebalance
Users that are interested in forcebalance are comparing it to the libraries listed below
Sorting:
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- An example of how to write a plugin for OpenMM☆31Updated last year
- Molecular structure optimizer☆127Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆83Updated last week
- Conversion tool for molecular simulations☆216Updated last year
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆208Updated last week
- Tinker: Software Tools for Molecular Design☆155Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- a python package for the interfacial analysis of molecular simulations☆93Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- the simple alchemistry library☆227Updated last month
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆191Updated 2 years ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- ☆61Updated 5 months ago
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- Collective variables library for molecular simulation and analysis programs☆235Updated this week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago
- automated reaction profile generation☆194Updated last month
- Experiments with expanded ensembles to explore chemical space☆195Updated last month
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆170Updated 2 weeks ago