Open-source
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.
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.
Interoperable
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.
Versatile
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
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.
Community
Join the SSAGES community to contribute, learn, and get your questions answered.
