Automatic Determination of Stepsize Parameters in Monte Carlo Simulation Tested on a Bromodomain-Binding Octapeptide

被引：4

作者：

Banfelder, Jason R. ^{[1
,2
]}

Speidel, Joshua A. ^{[1
,2
]}

Mezei, Mihaly ^{[3
]}

机构：

[1] Weill Cornell Med Coll, Dept Physiol & Biophys, New York, NY 10021 USA

[2] Weill Cornell Med Coll, HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsau, New York, NY 10021 USA

[3] Mt Sinai Sch Med, Dept Struct & Chem Biol, New York, NY 10029 USA

来源：

ALGORITHMS | 2009年 / 2卷 / 01期

关键词：

Monte Carlo; acceptance rate; stepsize; process control;

D O I：

10.3390/a2010215

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

The proportional integral controller, commonly used in engineering applications for process control, has been implemented for the tuning of the stepsizes in Metropolis Monte Carlo simulations. Similarly to the recent application for tuning the chemical potential parameter in grand-canonical ensemble simulation, the process-control approach was found to work well for the problem of selecting the stepsize for each torsion angle that results in a targeted acceptance rate during the simulation of an octapeptide in aqueous environment.

引用

页码：215 / 226

页数：12

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