Artificial force rotations for fast sampling of the rotational energy profiles of molecular systems by structure optimization and molecular dynamics. Based on Atomic Simulation Environment.
To enhance sampling of the rare rotational events in molecular systems a slight artificial force is applied to the atoms to sample the rotational degrees of freedom of components in molecules.
Below we illustrate the use case of artificial-rotors on example of a molecular crystal system (see the publication).
PBE functional, BFGS optimization with artificial force applied to the carbons of the rings:
XYZ_animate-trajectory_295K_side_close.online-video-cutter.com.mp4
Reference:
Jin, M., Kitsu, R., Hammyo, N., Sato-Tomita, A., Mizuno, M., Mikherdov, A.S., Tsitsvero, M., Lyalin, A., Taketsugu, T. and Ito, H., 2023. A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermoresponsive Gearshift in the Crystalline Solid. Journal of the American Chemical Society, 145(50), pp.27512-27520.