Large scale molecular dynamics simulation of a liquid crystalline droplet with afast multipole implementations

摘要

The Fast Multipole Metod (FMM) offers an efficient way (order O(N)) to handle ong range electrostation interactions, thus enabling more realistic molecular d ynamics simulation of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in our group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4'-cyanobiphenyl (5CB) molecules, of sikze 35,872 atoms, shows strong surface effects on various orientation order parameters.