一种自动化分子模拟平台的搭建方法及初步应用

Establishment and Application of an Automatic Molecular Simulation System

提出一种在PC机上搭建简易自动化分子模拟平台的方法,该平台软件条件为基于W in-dow s系统的办公软件excel和分子模拟软件HyperChem,HyperChem由excel内的脚本驱动,平台突出优点是能实现大量分子的批量化自动模拟。文中给出了平台的设计和具体实现过程,并对其应用做了初步研究,研究表明该平台可以取代以往的手动模拟操作,得出与手动操作同样令人满意的结果,而效率却有极大提高。另外该平台可扩展性强,可以通过简单的代码修改来完成各种分子模拟任务。

A method for putting up an automatic molecular simulation system is discussed. The system designed by us for performing molecular simulation automatically in batches requires only a personal computer and consists of excel of Microsoft and HyperChem 7. 5 evaluation copy of Hypercube Inc; HyperChem is driven by the script in excel. We applied the system to two examples. The first example shows that geometry optimization and single point energy calculation of a large amount of molecules can be easily performed on our system. The second example is corrosion inhibitor molecular simulation. Table 2 in the full paper lists ten different inhibitors, which are the same as those used by Ref. 4. Using our automatic molecular simulation system, we can very efficiently obtain the quantum-chemical quantities EHoMo（Gnergy of Highest Occupied Molecular Orbital） and ELuMo（Energy of Lowest Unoccupied Molecular Orbital） listed in Table 2. If 7, the corrosion inhibition efficiency,is considered to be linearly related to EHOMO and ELUMO, then, using Microsoft excel and using the η experimental data of Ref. 4, we can obtain η=25. 079EHOMO - 8. 117ELUMO ＋ 291. 560, which is in good agreement with the η = 25. 23EHOMO -8. 371 ELUMO＋293. 05 given by Ref. 4. The system is flexible and able to perform various molecular simulations by modifying the script.