Abstract
Atomic molecular dynamics of bulk liquid crystal state of 4-pentil-4'-cyanobiphenyl (5CB) system were performed. For the coulombic interaction treatment under the periodic boundary conditions, Particle Mesh Ewald (PME) method and Isotropic Periodic Sum (IPS) method were applied. In both cases, the system was ordered from 280K to 290K. However the ordering processes were different between the two cases. When the temperature was fixed to 280K, the result from PME showed layer structure, whereas IPS did not. The mean square displacement of PME drastically changed between 280K and 290K.
