Abstract
This paper describes a (6-8) variant of the Lennard-Jones (6-12) potential,for computing the energy of non-bonded interactions in molecular mechanicscalculations, which combines the overall precision of the Buckingham (6-exp)potential with the computational efficiency of the standard Lennard-Jones(6-12) potential. There is also a note on the radius of convergence of thefull matrix Newton–Raphson optimization procedure.
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White, D.N. A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations. J Comput Aided Mol Des 11, 517–521 (1997). https://doi.org/10.1023/A:1007911511862
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DOI: https://doi.org/10.1023/A:1007911511862