The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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Updated
Jun 24, 2024 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Experiments with expanded ensembles to explore chemical space
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
a python package for the interfacial analysis of molecular simulations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python Suite for Advanced General Ensemble Simulations
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
A physical property evaluation toolkit from the Open Forcefield Consortium.
A command line application to launch molecular dynamics simulations with OpenMM
Simulation-Enabled Estimation of Kinetic Rates - Version 2
Unified Free Energy Dynamics (UFED) simulations with OpenMM
OpenMM testbed for constant-pH methodologies.
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
Set up relative free energy calculations using a common scaffold
Collection of Python scripts to setup and run simulations with OpenMM
Tool collection to integrate and mix OpenEye and OpenMM
Absolute solvation free energy calculations with OpenFF and OpenMM
AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
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