method-physics

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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.

A pocket volume analyzer for use in protein modeling.

Force fields produced by the Open Force Field Initiative

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

End-To-End Molecular Dynamics (MD) Engine using PyTorch

An automated framework for generating optimized partial charges for molecules

The Open Free Energy toolkit

Detect and characterize binding pockets from molecular simulations.

Molsystem provides a general class for handling molecular and periodic systems

Source code for molecular graphics program UCSF ChimeraX

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.

Solvation Structure and Thermodynamic Mapping

AutoDock Vina

Identification of Protein-Ligand Binding Sites using dipolar EPR data

Powerful, efficient particle trajectory analysis in scientific Python.

Public development project of the LAMMPS MD software package

pythonic interface to virtual screening software