Computer Simulation in Material Science using CHARMM-GUI: Development of Polymer Builder and Nanomaterial Modeler
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초록
내용
With continuing increase in computing power, simulating the behavior of various materials with longer time scale and bigger system size has become possible. This enables us to characterize their structural and dynamical properties at the molecular level and give insight to design new materials. However, systematic generation of various materials such as polymers and nanomaterials is still challenging because there are lack of reliable and reproducible models for the materials. In this study, to facilitate the generation of all-atom structures of nanomaterial and polymer structures, we present the development of Nanomaterial Modeler and Polymer Builder in CHARMM-GUI (http://www.charmm-gui.org), a web-based interface to facilitate a building of complex simulation systems. The overall workflow, mechanism behind model building, and case studies of each module will be presented.