Some Widely Used Potentials•Embedded Atom Method (EAM) Potential (for metals with many-body interaction) iembedded in a electron sea with density of icontributed by other atomsmany-body embedding energy
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Fundamentals of MD: Position Update•Euler algorithm:•Verlet algorithm:The errors of Verlet algorithm is ~O(t2), and there is no need of the velocities for the position update. The errors of Euler algorithm is ~O(t). Euler integration
Fundamentals of MD: Control•Periodic Boundary Conditions:the most widely used boundary condition for studying bulk properties•Free Boundary Conditions:e.g. droplet of liquid, protein in vacuum, entails a formation of surfaces on the system•Mixed Boundary Conditions:e.g. periodic in x, free in y and zbox size has to be at least twice large as cut-off interaction length!