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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