Full Electron Calculation Beyond 20,000 Atoms: Ground Electronic State of Photosynthetic Proteins
Full Electron Calculation Beyond 20,000 Atoms: Ground Electronic State of Photosynthetic Proteins
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超过 20,000 个原子的完整电子计算：光合蛋白质的地面电子态
DOI：
10.1109/sc.2005.28
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
S. Sekiguchi
中科院分区：
文献类型：
--
作者：
T. Ikegami;Toyokazu Ishida;D. Fedorov;K. Kitaura;Y. Inadomi;H. Umeda;M. Yokokawa;S. Sekiguchi
在大型集群计算机上，采用碎片分子轨道（FMO）方法，对草绿红球藻光合反应中心进行了全电子计算。靶系统包含20，581个原子和77，754个电子，被分成1，398个碎片。根据FMO公式，对碎片和碎片对进行了计算，得到了体系的电子态。在RHF/6- 31 G * 理论水平上的计算在600个CPU上花费了72.5小时。CPU被分成几个工作者，碎片的计算被分派给这些工作者。一个不均匀的CPU分组，其中两种类型的工人产生，是有效的。
A full electron calculation for the photosynthetic reaction center of Rhodopseudomonas viridis was performed by using the fragment molecular orbital (FMO) method on a massive cluster computer. The target system contains 20,581 atoms and 77,754 electrons, which was divided into 1,398 fragments. According to the FMO prescription, the calculations of the fragments and pairs of the fragments were conducted to obtain the electronic state of the system. The calculation at RHF/6-31G* level of theory took 72.5 hours with 600 CPUs. The CPUs were grouped into several workers, to which the calculations of the fragments were dispatched. An uneven CPU grouping, where two types of workers are generated, was shown to be efficient.
影响因子：
4.4
作者：
Fedorov, DG;Kitaura, K
通讯作者：
Kitaura, K