Computational Procedures in Molecular Mechanics

Abstract

The types of in ter atomic po ten tial func tions used in mo lec - u lar sim u la tions are de scribed. Meth ods of cal cu la tions of non-bonded in ter ac tions are math e mat i cally de scribed and algorithms used in molecular mechanics are discussed.

Keywords

• potential functions
• molecular mechanics
• minimization algorithms