Computational Procedures in Molecular Dynamics

Abstract

The general pro cedures used in molecular dynamics are de - scribed. Con di tions of cal cu la tions un der con stant tem per - ature and constant pressure in differ ent statistical en sem bles for var i ous ther mo dy nam ics quan ti ties are pre - sented.

Meth ods of mo lec u lar dy nam ics for the global min - i mum search are men tioned.

Keywords

• molecular dynamics
• statistical ensemble
• thermostat
• pressure control