Dynamics and Simulations of Average Solvent Properties

Molecular Dynamics and Simulations of Average Solvent Properties 

In MD simulations we simply solve numerically the classical equations of motion, expressing the changes in coordinates and velocities at a time increment At by 

Starting with a given set of initial conditions [e.g. with the values of rt(t = 0) and rf(t = 0)] we can evaluate r(t) either by numerically integrating eq. (3.5) or by using the somewhat more complicated but far better approximation (Ref. 6) 

This equation allows one to obtain much more accurate results than those of eq. (3.5), using the same At s. 

The time-dependent coordinate vector r(t) describes the position of each atom at the time t, and is known as a classical trajectory. 

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