Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system |
| |
| Authors: | Takuma Nozawa Kazuaki Z. Takahashi Tetsu Narumi Kenji Yasuoka |
| |
| Affiliation: | 1. Department of Mechanical Engineering, Keio University, Yokohama, Japan;2. Research Institute for Sustainable Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan;3. Department of Computer Science, University of Electro‐Communications, Tokyo, Japan |
| |
| 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. © 2015 Wiley Periodicals, Inc. |
| |
| Keywords: | molecular dynamics simulation long‐range interaction periodic reaction field isotropic periodic sum liquid crystal |
|
|
