J-OCTA is a material property analysis software that predicts material properties from atomic scale to micrometer scale on a computer when developing a wide range of materials such as rubber, plastics, thin films, paints and electrolytes. It can be used as a knowledge discovery tool to understand complicated phenomena and physical properties which could not be grasped only by experiment results. We will support state-of-the-art material design and material development by linking and operating simulators corresponding to each scale on a common platform. This tutorial describes the procedure for modeling molecular structures using Polymer Modeler and creating a COGNAC input file using “polystyrene molecular dynamics simulation (full atomistic)” as an example.

[Polystyrene molecular dynamics simulation] The polystyrene molecular dynamics calculations are performed by Polymer Modeler