用于生物分子模拟的GROMOS软件：GROMOS05。

The GROMOS software for biomolecular simulation: GROMOS05.

作者信息

Christen Markus, Hünenberger Philippe H, Bakowies Dirk, Baron Riccardo, Bürgi Roland, Geerke Daan P, Heinz Tim N, Kastenholz Mika A, Kräutler Vincent, Oostenbrink Chris, Peter Christine, Trzesniak Daniel, van Gunsteren Wilfred F

机构信息

Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.

出版信息

J Comput Chem. 2005 Dec;26(16):1719-51. doi: 10.1002/jcc.20303.

DOI:10.1002/jcc.20303

PMID:16211540

Abstract

We present the latest version of the Groningen Molecular Simulation program package, GROMOS05. It has been developed for the dynamical modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization. An overview of GROMOS05 is given, highlighting features not present in the last major release, GROMOS96. The organization of the program package is outlined and the included analysis package GROMOS++ is described. Finally, some applications illustrating the various available functionalities are presented.

摘要

我们展示了格罗宁根分子模拟程序包的最新版本——GROMOS05。它是为使用分子动力学、随机动力学和能量最小化方法对（生物）分子进行动力学建模而开发的。本文给出了GROMOS05的概述，重点介绍了上一主要版本GROMOS96中不存在的特性。概述了程序包的组织架构，并描述了其中包含的分析包GROMOS++。最后，展示了一些说明各种可用功能的应用示例。