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Some multiple-time-scale problems in molecular dynamics.

Many physical problems, particularly in chemical and biological systems, involve processes that occur over widely varying time scales. Such problems have motivated the development of new methods for treating multiple-time-scale problems in molecular dynamics (MD). Methods have been developed for determining the vibrational frequencies and normal modes of large systems in full and reduced conformational space. A method is given for quasiharmonic analysis and reduced quasiharmonic analysis.