title: Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system.
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.
authors.affiliation: Department of Mechanical Engineering, Keio University, Yokohama, 223-8522, Japan.
authors.forename: Takuma
authors.initials: T
authors.lastname: Nozawa
authors.affiliation: Department of Mechanical Engineering, Keio University, Yokohama, 223-8522, Japan.|Research Institute for Sustainable Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan.
authors.forename: Kazuaki Z
authors.initials: KZ
authors.lastname: Takahashi
authors.affiliation: Department of Computer Science, University of Electro-Communications, Tokyo, 182-8585, Japan.
authors.forename: Tetsu
authors.initials: T
authors.lastname: Narumi
authors.affiliation: Department of Mechanical Engineering, Keio University, Yokohama, 223-8522, Japan.
authors.forename: Kenji
authors.initials: K
authors.lastname: Yasuoka
keywords: isotropic periodic sum; liquid crystal; long-range interaction; molecular dynamics simulation; periodic reaction field