Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system

Takuma Nozawa; Kazuaki Z Takahashi; Tetsu Narumi; Kenji Yasuoka

doi:10.1002/jcc.24222

Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system

J Comput Chem. 2015 Dec 15;36(32):2406-11. doi: 10.1002/jcc.24222. Epub 2015 Nov 3.

Authors

Takuma Nozawa¹, Kazuaki Z Takahashi^{1

2}, Tetsu Narumi³, Kenji Yasuoka¹

Affiliations

¹ Department of Mechanical Engineering, Keio University, Yokohama, 223-8522, Japan.
² Research Institute for Sustainable Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan.
³ Department of Computer Science, University of Electro-Communications, Tokyo, 182-8585, Japan.

PMID: 26525311
DOI: 10.1002/jcc.24222

Abstract

A periodic reaction field (PRF) method is a technique to estimate long-range interactions. The method has the potential to effectively reduce the computational cost while maintaining adequate accuracy. We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method.

Keywords: isotropic periodic sum; liquid crystal; long-range interaction; molecular dynamics simulation; periodic reaction field.