A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations

Area of Science:

• Computational chemistry
• Molecular modeling

Background:

• Molecular mechanics calculations rely on accurate non-bonded interaction potentials.
• The Lennard-Jones (6-12) potential is computationally efficient but less precise.
• The Buckingham (6-exp) potential offers higher precision but is computationally more expensive.

Purpose of the Study:

• To introduce a novel (6-8) variant of the Lennard-Jones potential.
• To combine the precision of the Buckingham potential with the efficiency of the Lennard-Jones potential for non-bonded interactions.
• To analyze the computational performance and accuracy of the new potential.

Main Methods:

• Development of a (6-8) potential functional form.
• Implementation within molecular mechanics frameworks.
• Comparison with existing Lennard-Jones (6-12) and Buckingham (6-exp) potentials.
• Analysis of the convergence properties of the Newton-Raphson optimization procedure.

Main Results:

• The (6-8) potential variant achieves accuracy comparable to the Buckingham potential.
• It maintains computational efficiency similar to the standard Lennard-Jones (6-12) potential.
• The study provides insights into the convergence radius for optimization procedures.

Conclusions:

• The proposed (6-8) potential offers a superior balance of accuracy and computational cost for non-bonded interactions.
• This development can enhance the efficiency and reliability of molecular mechanics simulations.
• The findings contribute to the advancement of computational chemistry methods.