Abstract
The object-oriented approach offers significant benefits for the development of molecular simulation codes, particularly for simulations involving complicated molecules. Historically, the priority for molecular simulation codes has been overwhelming computational efficiency. Today, there is an increasing interest in studying complicated molecules such as proteins and massive polymers. The principles of object-orientation are reviewed and used in case studies to develop object-oriented Monte Carlo (MC) and molecular dynamics (MD) programs in C++. The benefit of an object-oriented approach is that it permits a high degree of software reuse. The reuse of code is illustrated by the high degree of commonality between the MD and MC programs. The choice of C++ has the advantage that the code can be easily modified for parallel execution on graphical processor units (Chapter 12). The widely used and highly optimized C++ simulation codes are available.
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