Crystal structure prediction of organic molecules by molecular simulations

Abstract

Crystal structure prediction provides useful theoretical knowledge for designing and synthesizing new materials in pharmaceutical therapeutics and industrial electronics. Therefore, we have developed a high-speed and high-accurate prediction method for organic molecular crystal structures. In this work, in order to consider effectiveness and problems in the prediction method, we perform the theoretical predictions of crystal structures of fourteen target molecules using our method. Furthermore, we have developed a master-worker type parallel method for the crystal structure prediction.