摘要
利用Materials Studio(MS)材料科学软件,分别采用pcff、COMPASS及cvff力场．计算两个乙醇分子间的氢键作用,考察了氢原子和受体氧原子间距离、成键角度等因素对各种非键作用能的影响。研究结果表明:(1)当将氢链作用看成是范德华作用和静电作用的综合结果时,对氢键的反映cvff最差,COMPASS最好;(2)只要采用合适的范德华作用势函数、力常数以及指定恰当的原子部分电荷,是可以用一般的非键作用来反映氢键的。本文为MS用户初步解释了MS中的力场是如何处理氢键的重要疑问。
Applying Materials Studio software package and with pcff, cvff, COMPASS force fields, calculations to the inter-molecular H- bonding interaction between two ethanol molecules were made in this paper. The effects of distance between the hydrogen atom and the acceptor oxygen atom as well as the angle θ on different non-bond energies were investigated. The simulation results showed that： （ 1 ） COMPASS can best describe the H-bonding interaction whereas cvff does worst when the H-bonding interaction was rngarded as an integration of electrostatic and van der Waals interactions; （2） general non-bond interaction can be well used to describe the H-bonding as long as a suitable van der Waals potential function with some proper parameters were chosen, and the atomic charges were properly dssigrutted. This paper will give MS users a primary explanation for the doubt how the MS software deals with H-bonding interaction.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2006年第12期1335-1340,共6页
Computers and Applied Chemistry
基金
国家自然科学基金(20406007)江苏省高校自然科学基金(04KJB150028)
