About OOPSE OOPSE News Features Download CVS Mailing Lists Documentation Authors Funding Results	Introduction There are a number of excellent molecular dynamics packages available to the chemical physics community.[1,2,3,4,5,6,7,8,9,10] All of these packages are stable, polished programs which solve many problems of interest. Most are now capable of performing molecular dynamics simulations on parallel computers. Some have source code which is freely available to the entire scientific community. Few, however, are capable of efficiently integrating the equations of motion for atom types with orientational degrees of freedom (e.g. point dipoles, and ``sticky'' atoms). And only one of the programs referenced can handle transition metal force fields like the Embedded Atom Method (EAM). The direction our research program has taken us now involves the use of atoms with orientational degrees of freedom as well as transition metals. Since these simulation methods may be of some use to other researchers, we have decided to release our program (and all related source code) to the scientific community. This document communicates the algorithmic details of our program, which we have been calling the Object-Oriented Parallel Simulation Engine (i.e. OOPSE). We have structured this document to first discuss the underlying concepts in this simulation package (Sec. 2). The empirical energy functions implemented are discussed in Sec. 3. Sec. 4 describes the various Molecular Dynamics algorithms OOPSE implements in the integration of Hamilton's equations of motion. Program design considerations for parallel computing are presented in Sec. 6. Concluding remarks are presented in Sec. 7.
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