A project (and object) for storing, manipulating, and converting molecular mechanics data.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Python-based library for easy force-field fitting

Use main thread to communicate with SQL database and run passed functions on worker threads.

A physical property evaluation toolkit from the Open Forcefield Consortium.

Fragment molecules for quantum mechanics torsion scans

Nucleic acid labeling and all-atom MD simulations with explicit fluorophores

An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

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

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.

PEPDROID force field for peptoids

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

Analysis scripts for the CHARMM GUI Drude Prepper Paper

Simple Simulation Engine computational chemistry