Versatile Object-Oriented Toolkit for Coarse-Graining Applications

被引：397

作者：

Ruehle, Victor ^{[1
]}

Junghans, Christoph ^{[1
]}

Lukyanov, Alexander ^{[1
]}

Kremer, Kurt ^{[1
]}

Andrienko, Denis ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2009年 / 5卷 / 12期

关键词：

BISPHENOL-A-POLYCARBONATE; MOLECULAR-DYNAMICS; SIMULATION; POTENTIALS; MODELS; WATER; SYSTEMS;

D O I：

10.1021/ct900369w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and that allows their direct comparison. We present a versatile object-oriented toolkit for coarse-graining applications (VOTCA) that implements these techniques and that provides a flexible modular platform for the further development of coarse-graining techniques. All methods are illustrated and compared by coarse-graining the SPC/E water model, liquid methanol, liquid propane, and a single molecule of hexane.

引用

页码：3211 / 3223

页数：13

共 56 条

[1] Combined coarse-grained and atomistic simulation of liquid bisphenol A-polycarbonate: Liquid packing and intramolecular structure [J].