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本文报导在大分子从头计算中提高计算速度、解决数据存贮与迭代收敛问题的技术。在计算全部双电子排斥积分时,按其数值大小采取三种不同精度的方式处理,大大减少了计算量。对于必须计算的排斥积分,采取了提高计算速度的技术,并通过系列计算中数据的重复使用和局部对称性的应用,显著减少了计算机时间。采取磁盘与计算机内存相结合的方法和诱导因子技术解决数据存贮和迭代收敛问题。综合这些技术设计的大分子从头计算LCAO-MO-SCF通用程序MQM81(FORTRAN(?)语言),适合大分子计算的特点,具有快速、准确、使用方便和性能较齐全的优点。以组胺为例,排斥积分的汁算速度提高了十倍以上,对于更大分子的计算,排斥积分计算速度可望提高几十倍或更多。
This paper reports on techniques to increase computational speed in macromolecular ab initio solving the problem of data storage and iteration convergence. In calculating the total two-electron exclusion integral, according to its numerical size to take three different precision methods, greatly reducing the amount of computation. For the exclusion integrals that have to be calculated, the technique of increasing computational speed has been taken and the computer time has been significantly reduced by the reuse of data and the application of local symmetry in the series of calculations. Take the combination of disk and computer memory methods and induced factor technology to solve the problem of data storage and iterative convergence. The macromolecules synthesized by these technologies ab initio calculation LCMO-MO-SCF common program MQM81 (FORTRAN (?) Language), suitable for the characteristics of macromolecular calculation, with the advantages of fast, accurate, easy to use and complete performance. Taking histamine for example, the calculation speed of exclusion integrals is increased by more than ten times, and the calculation speed of exclusion integrals is expected to increase by several tens of times or more for calculation of larger molecules.