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Derivatives of the potential energy

The derivative of the potential energy respect to its geometrical (nuclear) coordinates is a crucial issue needed in optimization and molecular dynamics methods.

It is obvious that depending on the energy expression the derivative will be an affordable task or not. There are available methods to calculate the first, the second and sometimes higher order derivatives of the energy.

In general there are two ways to calculate the energy derivatives, numerically and analytically.


next up previous contents
Next: Introduction: Optimization Methods Up: Introduction: Potential Energy Previous: EVB/MM   Contents
Xavier Prat Resina 2004-09-09