Premium
Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system
Author(s) -
Nozawa Takuma,
Takahashi Kazuaki Z.,
Narumi Tetsu,
Yasuoka Kenji
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24222
Subject(s) - molecular dynamics , force field (fiction) , field (mathematics) , range (aeronautics) , statistical physics , materials science , computational physics , chemistry , computer science , computational chemistry , physics , mathematics , artificial intelligence , pure mathematics , composite material
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. © 2015 Wiley Periodicals, Inc.