Energy-minimization routines

Molecular mechanics is an empirical method based on simple elements of theory that every user can and should understand. With modem software the user is able to control the calculations in terms of the energy minimization routine, the potential energy functions and the force field parameters used. A significant advantage of molecular mechanics calculations is that they are relatively rapid and therefore that large series of calculations may be performed. 

The starting model is the set of coordinates that is input to the minimization program and defines the approximate geometry of the conformation and configuration of the molecule of interest. Most energy minimization routines require a... 

To accommodate the possible chemical reactions of the ongoing corrosion process, the calculated concentrations at c (t -i- At) (cfin Fig. 32.3) must be corrected according to the local thermodynamic equilibrium. For this purpose, the concentrations c (t + At) are transferred into a thermodynamic subroutine ThermoScript [10], which contains the commercial program ChemApp [11]. ChemApp is based on a numerical Gibbs energy minimization routine in combination with tailor-made databases [12]. In order to avoid excessive calculation times, the parallel-computing system PVM (parallel virtual machine) is used, i.e., ThermoScript distributes the individual... 

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