Force fields produced by the Open Force Field Initiative
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Solvation Structure and Thermodynamic Mapping
Molsystem provides a general class for handling molecular and periodic systems
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software.
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
The Open Free Energy toolkit
A pocket volume analyzer for use in protein modeling.
End-To-End Molecular Dynamics (MD) Engine using PyTorch
An automated framework for generating optimized partial charges for molecules
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Reduce - tool for adding and correcting hydrogens in PDB files
Source code for molecular graphics program UCSF ChimeraX
Detect and characterize binding pockets from molecular simulations.
A deep learning package for many-body potential energy representation and molecular dynamics
Development version of plumed 2
Public development project of the LAMMPS MD software package
pythonic interface to virtual screening software
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