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A general Brownian dynamics simulation program for biopolymer dynamics and its implementation on a vector computer

 

作者: Christer Elvingson,  

 

期刊: Journal of Computational Chemistry  (WILEY Available online 1991)
卷期: Volume 12, issue 1  

页码: 71-77

 

ISSN:0192-8651

 

年代: 1991

 

DOI:10.1002/jcc.540120108

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractA Brownian dynamics simulation program for the computation of transport properties of charged polarizable macromolecules is presented. The program contains routines for simulating polymer dynamics in a gel network as well as in a quiescent fluid or in a shear field. An electric field can also be included to simulate e.g., gel electrophoresis or electric dichroism. Vector algorithms have been used where possible to obtain maximum efficiency on a vector processor. The length of the vector registers and the effect of computer memory organization have also been considered. On an IBM 3090‐150S VF, more than 1.5 · 106steps are executed in one cpu hour for a chain with 128 subunits diffusing in a rigid gel consisting of 8828 bea

 

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