Smoothing haptic interaction using molecular force calculations

Abstract

This paper presents a new method for smoothing haptic interaction with molecular force calculations that uses Lennard-Jones forcefield. The gradient of the forcefield is used unaltered when the distance between two atoms is greater than the sum of their van der Waals radii. However, when they are smaller, a hard-surface wall implemented using a spring model is used to repel two atoms. This eliminates the instability when two atoms are in contact in the presence of forcefields that have strong gradients. This method is tested on rigid hydrocarbon molecules with no bond creation or breaking. Published by Elsevier Science Ltd.