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.

A physical property evaluation toolkit from the Open Forcefield Consortium.

Fragment molecules for quantum mechanics torsion scans

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.

Generate canonical molecule identifiers for quantum chemistry database

BlockBreakEvent and BlockPlaceEvent is better when canceled!

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

Python-based library for easy force-field fitting

A Package for Parametrization of Molecular Mechanics Force Fields

First program for a class in molecular modelling (done in june 2016). Its an implementation of simple Molecular Dynamics for atoms with a possibility to choose from different algorithms (Verlet, VelocityVerlet, Leepfrog) and potentials (Lenard-Jones, SoftWall, min-barrier-bin).

Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)

Analysis scripts for the CHARMM GUI Drude Prepper Paper

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

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

Linear Machine learning Interatomic Potential for atomistic simulations

Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction

PEPDROID force field for peptoids