Software Design Of Polymer Material Gennmics

With the rapid development of computer science,more and more problems can be solved by computers.Among them,computational chemistry is an interdisciplinary subject that conducts research in materials science,biological science,etc.,with the assistance of computer science.Using computer simulation instead of traditional experimental methods to explore chemical problems can sometimes be more convenient to obtain data that are difficult to obtain in experimental methods,or computational chemistry methods can be used as an auxiliary tool for experimental methods to reduce the cost of trial and error in experimental methods.The research and development of materials through computers is also the basis of materials genomics.The goal of this subject is to develop a material design software with high versatility,complete functions,and high computational performance.The software developed in this subject is composed of two parts:a client and a server.The client part completes the task of designing material molecules,while the server part simulates the properties of the designed material molecules.The client is developed based on Qt and can be divided into three components:graphical interface layer,function plug-in layer,and basic support layer.It includes basic user interaction logic,molecular modeling,molecular simulation preprocessing,and graphics drawing based on OpenGL development.Engine and other molecular editing to generate complete functions required for the entire process of simulation scripts.The server side implements a molecular dynamics simulation program based on the Verlet algorithm.These functions follow the development of multiple design patterns such as abstract factory design pattern,factory method design pattern,command design pattern,etc.,to ensure the scalability of the program.The client and server communicate data through TCP protocol,which innovatively realizes the monitoring function of the molecular simulation process.In addition,the software in this subject also has the complete function of covering the entire material research and development process,which is rare in the computational chemistry software on the market,and the simulation efficiency is also optimized by means of parallel computing.