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Unformatted text preview: A A MD I Materials Science I Equilibrium thermodynamics I Phase transitions I Properties of lattice defects I Nucleation and surface growth I Heat/pressure processing I Ion implantation I Properties of nanostructures I Biophysics and biochemistry I Protein folding and structure prediction I Biocombatibility (cell wall penetration, chemical processes) I Chemistry I Intra- and intermolecular interactions (Molecular Mechanics) I Chemical reactions Notes MD B I The essence of MD simulations can be simply described by two familiar equations: m i , α ¨r i , α = f i , α (1) f i , α = - ∂ ∂ r i , α U ( r N ) (2) I On left , we have the Newtonian equation of motion for a particle i with respect to coordinate α . On right , is the corresponding force caused by potential U . r N = ( r 1 , 1 , r 1 , 2 , r 1 , 3 , . . . r N , 1 , r N , 2 , r N , 3 ) corresponds to the 3 N Cartesian coordinates of the system for all particles....
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- Winter '12
- Chemistry, Molecule, Cartesian coordinates