openforcefield / openff-forcefieldsLinks
Force fields produced by the Open Force Field Initiative
☆175Updated 3 weeks ago
Alternatives and similar repositories for openff-forcefields
Users that are interested in openff-forcefields are comparing it to the libraries listed below
Sorting:
- High level API for using machine learning models in OpenMM simulations☆141Updated last week
- Describe and apply transformation on molecular structures and topologies☆135Updated 2 weeks ago
- the simple alchemistry library☆232Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆151Updated 2 weeks ago
- An interoperable Python framework for biomolecular simulation.☆143Updated last week
- Experimental and calculated small molecule hydration free energies☆132Updated 3 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆182Updated last month
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated last week
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- ☆158Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Updated 7 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- Martini 3 small molecule database☆69Updated 4 months ago
- ☆126Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- OpenMM plugin to define forces with neural networks☆220Updated 11 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last week
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆135Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆291Updated 3 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆75Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago