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Analytical Derivatives of RE-Squared Potential by abdo is a document available to read on EtoBox.
This document discusses analytical derivatives of the RE-squared interaction potential. The RE-squared potential describes attractive and repulsive interactions between two biaxial molecules. Explicit expressions are derived for the forces and torques between molecules interacting via the RE-squared potential. Efficient routines are also provided for implementing these analytical derivatives in rigid body molecular dynamics simulations, resulting in faster simulations compared to numerical finite difference
- Author
- abdo
- Language
- EN