van der Waals Function for Molecular Mechanics
Li Yang, Lei Sun, Wei Deng
Abstract
van der Waals (vdW) interaction has been described with a Lennard-Jones potential for decades in molecular mechanics. Here, we report a new potential function Exp-PE from quantum mechanical derivation for vdW interactions for molecular mechanic simulation. High-order ab initio calculations and experimental atomic force microscopy measurements have been used to test its feasibility, and the results suggest that this formula is simple, accurate, and transferable. This new potential function is capable of upgrading the traditional force fields especially for the applications involving vdW interactions.
Topics & Concepts
van der Waals forceMolecular mechanicsVan der Waals surfaceFunction (biology)PhysicsForce field (fiction)Statistical physicsHamaker constantAb initioClassical mechanicsMolecular dynamicsVan der Waals radiusQuantum mechanicsMoleculeEvolutionary biologyBiologyQuantum, superfluid, helium dynamicsMechanical and Optical ResonatorsCarbon Nanotubes in Composites