The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at https://open-forcefield-toolkit.readthedocs.io
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Updated
Aug 20, 2024 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at https://open-forcefield-toolkit.readthedocs.io
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Experiments with expanded ensembles to explore chemical space
a python package for the interfacial analysis of molecular simulations
Python Suite for Advanced General Ensemble Simulations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
A physical property evaluation toolkit from the Open Forcefield Consortium.
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
OpenMM testbed for constant-pH methodologies.
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
Collection of Python scripts to setup and run simulations with OpenMM
Unified Free Energy Dynamics (UFED) simulations with OpenMM
A command line application to launch molecular dynamics simulations with OpenMM
Tools to build coarse grained models and perform simulations with OpenMM
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
Set up relative free energy calculations using a common scaffold
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