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Software Suite for Advanced General Ensemble Simulations

SSAGES provides a unified, extensible framework to calculate reaction coordinates and reactive pathways, and free energies within generic molecular simulations.


SSAGES is distributed under the GNU General Public License (v3.0). It is developed at Argonne National Laboratory in conjuction with the University of Chicago and the University of Notre Dame.


SSAGES is designed from the ground up to connect to arbitrary molecular simulation codes through minimal programming effort. It targets specific interoperability with open-source code such as GROMACS, LAMMPS and HOOMD-blue, and continues to grow to support other open-source, proprietary, and bespoke codes.


SSAGES implements several methods for reactive pathway identification and free energy measurement, including Forward Flux Sampling, Metadynamics, and Nudged Elastic Band methods.

Conformations of the alanine dipeptide in SSAGES

This video shows the isomerization of alanine dipeptide;
all calculations were performed in SSAGES

Get started with SSAGES

String Method

SSAGES Provides Multiple Advanced Sampling Methods

This figure depicts a simple validation of the metadynamics and elastic band method codes in SSAGES of a system with a single particle within a two dimensional field containing three Gaussian potentials, one peak and two wells.

Sampling Methods


Join the SSAGES community to contribute, learn, and get your questions answered.


Report bugs, request features, discuss issues, and more.

Go to GitHub


Discuss advanced topics. Request access here.

Go to Slack