Paper Citing NAMD - Abstract
Wang, Z.Q.; Lupo, J.A.; Patnaik, S.; Pachter, R.
Large scale molecular dynamics simulations of a 4-n-pentyl-4 '-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE, 11:375-387, 2001
Molecular dynamics simulations for 4-n-pentyl-4'-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order-N fast multipole method (FMM) is used to treat the long-range interactions. For a droplet of 944 molecules, the simulation shows a correlation between the droplet shape and the nematic order and a strong surface effect; little nematic order is found in a 118 molecule droplet. Simulations of the bulk system result in similar order parameters for both the 118 and 944 molecular ensembles. Although the nematic-isotropic transition was not observed at temperatures as high as 400 K using the CHARMM force field, a modification of the force field using ab initio determined partial atomic charges lowers the order parameters. (C) 2001 Elsevier Science Ltd. All rights reserved.
