Open Source Project
IME codes SSAGES and COPSS are open-source, distributed under the BSD 3-clause license.
SSAGES and COPSS are designed from the ground up to connect to arbitrary molecular simulation codes through minimal programming effort. Initial releases target specific interoperability with the open-source code LAMMPS, and will grow to incorporate other open-source, proprietary, and bespoke codes.
Under the Hood
SSAGES implements several methods for reactive pathway identification and free energy measurement, including Forward Flux Sampling, Metadynamics, and Nudged Elastic Band methods.
The continuum--particle coupling provided by COPSS enables the spanning of multiple timescales in simulation. The initial suite of routines is built around the General-geometry Ewald-like Method (GgEM) which enables simulations such as that shown below, where a discrete polymer chain, modeling DNA, is embedded in a background solvent, and confined to a nanoscopic channel; without coupling algorithms such as GgEM, such simulations are impossible.