Virtual spring manipulators for particle steering in molecular dynamics on the responsive workbench

摘要

In this paper we present new virtual spring manipulator-based tools for steering particles in molecular dynamics simulations in virtual environments. We briefly overview the MolDRIVE system, our visualization and computational steering environment for molecular dynamics real-time simulations, which is the platform for our particle steering implementation.Our study concentrates on visual feedback tools. We compare a basic virtual particle steering method with two other methods using a spring manipulator. The first just creates a visual feedback of a flexible connection between the user's interaction device and the steered particle, while the second technique creates a visual illusion of force feedback. The user can, through the spring manipulator, exert a force on the manipulated particle in the MD simulation. All presented particle steering tools are intuitive and easy to use.