A rotational/roto-translational constraint method for condensed matter
Related Experiment Video
Updated: Jun 18, 2025

Fabricating van der Waals Heterostructures with Precise Rotational Alignment
Published on: July 5, 2019
Jitai Yang1, Ke Li1, Jia Liu1
1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.
Abstract:
Molecular rotations influence numerous condensed matter phenomena but are often difficult to isolate in molecular dynamics (MD) simulations. This work presents a rotational/roto-translational constraint algorithm designed for condensed matter simulations. The method is based on the velocity Verlet scheme, ensuring a direct constraint on velocity and simplifying implementation within material simulation software packages. We implemented the algorithm in a customized version of a CP2K package and validated its effectiveness through MD simulations of molecule and crystal. The results demonstrate successful selective constraint of rotational and roto-translational motions, enabling stable long-term simulations. This capability opens avenues for studying rotation-related phenomena (e.g., paddle-wheel mechanism in solid-state electrolytes) and constrained sampling.
More Related Videos
14:55Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
09:06Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
Published on: March 24, 2019
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Transformation of Plane Stress
Temperature Dependent Deformation
Rotational Motion about a Fixed Axis
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Equation of Rotational Dynamics