Open Source Simulation Codes
The Whitmer group and its members are involved in the development of several open source codes. The primary group product is SSAGES, a suite of codes which performs free energy and reactive path calculations in Molecular Dynamics (MD) simulations. Development of this code is funded by the Department of Energy, Office of Science, Basic Energy Sciences Division through the MICCoM Center.
The open source code SAPHRON, developed by group member Hythem Sidky and contributed to by several current and former group members, performs general purpose Monte Carlo routines in various ensembles, includes methods for Wang-Landau and extended ensemble density of states (ExEDOS) calculations, and enables coupling of reaction-move Monte Carlo (RxMC) and Grand Canonical Monte Carlo (GCMC) to LAMMPS. This code is utilized extensively in our studies of weak polyelectrolyte phase behavior.