Work

On the estimation of center of mass in periodic systems

Year: 2025

Type: article

Abstract: Calculation of the center of mass of a group of particles in a periodically repeating cell is an important aspect of chemical and physical simulations. One popular approach calculates the center of mass via the projection of the individual particles' coordinates onto a circle [Bai and Breen, J. Graph. Tools, 13(4), 53 (2008)]. However, this approach involves averaging the particles in a non-physically meaningful way, resulting in inaccurate centers of mass. Instead, the intrinsic weighted average should be computed, but the analytical calculation of this is computationally expensive and complex. Here, we propose a more computationally efficient approach to compute the intrinsic mean that is suitable for the majority of chemical systems.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0260928

Authors: Harry Richardson, Josh Dunn, Andrew R. McCluskey

Institutions: University of Bristol, Diamond Light Source

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,500

Funders: BP Global, Engineering and Physical Sciences Research Council