Simulate. Analyze. Explore. High performance, high usability toolkits for predictive biomolecular simulation.
OpenMM is CPU / GPU accelerated molecular dynamics with an intuitive Python interface. Wrappers for C, C++, and Fortran.
Easy-to-use trajectory readers for almost every simulation format imaginable. Read, write, and analyze trajectories with only a few lines of Python code.
MSMBuilder creates kinetic rate models from multiple simulations. Parallelizes the molecular simulation problem and enables direct comparison to experiment.
A powerful, flexible tool for preparing PDB files for molecular simulation or modeling, capable of running in interactive, Python-scriptable, or fully automated modes.