What is OOPSE?

OOPSE is a molecular dynamics simulation program which is capable of efficiently integrating equations of motion for atom types with orientational degrees of freedom (e.g. "sticky" atoms and point dipoles). Transition metals can also be simulated using the embedded atom method (EAM) or Sutton-Chen (SC) potentials included in the code. Parallel simulations are carried out using the force-based decomposition method. Simulations are specified using a very simple C-based meta-data language. A number of advanced integrators are included, and the basic integrator for orientational dynamics provides substantial improvements over older quaternion-based schemes.

OOPSE has a number of Features not found in other MD codes. All source code is available for download or for browsing in cvs.

OOPSE was created mostly by graduate students in the Gezelter group at the University of Notre Dame. It is written primarily in C++ and Fortran95, but it also has portions written in C, Java, and povray (and possibly others that we've forgotten).