Force fields produced by the Open Force Field Initiative
The Open Free Energy toolkit
Solvation Structure and Thermodynamic Mapping
End-To-End Molecular Dynamics (MD) Engine using PyTorch
A pocket volume analyzer for use in protein modeling.
Molsystem provides a general class for handling molecular and periodic systems
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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.
An automated framework for generating optimized partial charges for molecules
Detect and characterize binding pockets from molecular simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Source code for molecular graphics program UCSF ChimeraX
Reduce - tool for adding and correcting hydrogens in PDB files
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.
pythonic interface to virtual screening software
Public development project of the LAMMPS MD software package
Adding hydrogens to molecular models
Experiments with expanded ensembles to explore chemical space
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