Force Field Calculation with a Top Desk Calculator

Jafar H. Ali 1  and Muthanna Shanshal 1
  • 1 Department of Chemistry, College of Science, University of Baghdad Adhamiya, Baghdad, Iraq

A modified “Consistent Force Field ” method is described in which the energy minimization is carried out according to the Murtagh-Sargent method rather than the Newton-Raphson method and the number of non-bonded interactions is reduced to interactions between atoms separated by three bonds at the most. The smaller number of interaction terms allowed the programming of the method for a desk top calculator (HP-9810). Calculations are reported for a number of aliphatic molecules

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