This work presents a molecular simulation study of plasma-polymerized polyaniline-iodine compounds. The simulation is focused on the ortho, meta and para substitutions of aniline benzene rings where the polymers can grow into the maximum and partially reduced and oxidized states of polyanilines. This simulation offers the possibility of visualizing the spatial conformation of polyanilines while interacting with iodine atoms with and without chemical bonds between them. Such cases are often found in plasma polymerization and doping processes. (C) 2004 Elsevier Ltd. All rights reserved.