PRESTO(PROTEIN ENGINEERING SIMULATOR) - A VECTORIZED MOLECULAR MECHANICS PROGRAM FOR BIOPOLYMERS

被引：183

作者：

MORIKAMI, K ^{[1
]}

NAKAI, T ^{[1
]}

KIDERA, A ^{[1
]}

SAITO, M ^{[1
]}

NAKAMURA, H ^{[1
]}

机构：

[1] PROT ENGN RES INST,6-2-3 FURUEDAI,SUITA,OSAKA 565,JAPAN

来源：

COMPUTERS & CHEMISTRY | 1992年 / 16卷 / 03期

关键词：

D O I：

10.1016/0097-8485(92)80010-W

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A highly vectorized program for the molecular mechanics computations of biopolymers, PRESTO (PRotein Engineering SimulaTOr) is presented. PRESTO was designed to provide high performance on many types of vector processors. A new algorithm called the localized constraints algorithm was developed in order to vectorize efficiently a constraint molecular dynamics simulation. In this algorithm holonomic constraints were limited to the bonds involving hydrogen atoms. Sufficient speedup was attained by vectorization on three types of supercomputers, the FACOM VP400E, the Convex C220 and the Stardent TITAN3000.

引用

页码：243 / 248

页数：6

共 31 条

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