The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
-
Updated
Jun 20, 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 project (and object) for storing, manipulating, and converting molecular mechanics data.
Use main thread to communicate with SQL database and run passed functions on worker threads.
Fragment molecules for quantum mechanics torsion scans
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
A physical property evaluation toolkit from the Open Forcefield Consortium.
Nucleic acid labeling and all-atom MD simulations with explicit fluorophores
Nucleic acid labeling and all-atom MD simulations with explicit fluorophores
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Linear Machine learning Interatomic Potential for atomistic simulations
Python-based library for easy force-field fitting
MFFS is a mod for Minecraft that adds a modular forcefield system to the game. It is based on the 1.12.2 MFFS mod, but has been completely rewritten for the newer versions of Minecraft.
BlockBreakEvent and BlockPlaceEvent is better when canceled!
A Package for Parametrization of Molecular Mechanics Force Fields
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
GROMACS implementation of PVDF/CNT FF. PVDF from Sahihi et al. , J. Phys. Chem. C 2021 125 (39), 21635-21644, DOI: 10.1021/acs.jpcc.1c05894. CNT from OPLS-AA.
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Analysis scripts for the CHARMM GUI Drude Prepper Paper
Add a description, image, and links to the forcefield topic page so that developers can more easily learn about it.
To associate your repository with the forcefield topic, visit your repo's landing page and select "manage topics."