粗粒化力场是联系微观状态和宏观现象的重要桥梁。随着计算机和模拟算法的进步，迫切需要开发准确、可迁移、通用的粗粒化力场。本项目申请书在总结了已有的粗粒化力场理论和方法的基础上，根据前期全原子力场开发和粗粒化力场应用方面的经验，提出建立一个可迁移的粗粒化力场。力场模型包括含熵贡献的势函数形式以及超原子类型的定义规则。拟深入研究如何优化势函数形式和超原子类型定义，以及如何根据全原子力场计算数据和实验数据拟合并验证粗粒化力场参数。开发一个制备粗粒化力场的软件，并应用该软件开发一个可以覆盖常见软材料分子的粗粒化力场。作为验证和初步应用，拟将开发的力场应用于预测表面活性剂的临界胶束浓度。本项目的成功实施将提供分子模拟的基础数据，促进分子模拟技术在材料科学研究中的发展。

The coarse-grained force field (CGFF) is a link between the microscopic and macroscopic worlds. With the advances of computer technologies and simulation algorithms, there is an urgent need to develop accurate, transferrable and general CGFF. Based on previous CGFF works and our own experiences in force field development and CGFF applications, we propose a new, transferrable CGFF model, which contains functional forms representing entropy contribution and definition rules of super-atom types. We will optimize the functional forms and the definition rules, and develop a procedure for deriving CGFF parameters from AAFF parameters. Furthermore, we propose to make a software to enable large-scale parameterizations. Using the software, we plan to develop a general, transferrable CGFF covering common soft material molecules. As validation and initial application, we will use the developed force field to predict critical micelle concentration (CMC) of surfactant solutions. The success of this project will impact the field of multi-scale molecular modeling in material sciences and result the first open and general force field made in the nation.