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软件新闻与更新。Carma:一款分子动力学分析程序。

Software news and updates. Carma: a molecular dynamics analysis program.

作者信息

Glykos Nicholas M

机构信息

Department of Molecular Biology and Genetics, Democritus University of Thrace, Dimitras 19, 68100 Alexandroupoli, Greece.

出版信息

J Comput Chem. 2006 Nov 15;27(14):1765-8. doi: 10.1002/jcc.20482.

Abstract

A computer program has been developed to aid the analysis of molecular dynamics trajectories. The program is tuned for macromolecular large-scale problems and supports features such as removal of global translations-rotations of the solute, calculation of average distance maps and their corresponding standard deviations, calculation of the variance-covariance and cross-correlation matrices, and principal component analysis of trajectories with the added ability to create artificial trajectories based on selected eigenvectors. Limited graphics (trajectory viewing) capabilities are also available.

摘要

已开发出一个计算机程序来辅助分子动力学轨迹分析。该程序针对大分子大规模问题进行了优化,支持诸如去除溶质的整体平移 - 旋转、计算平均距离图及其相应标准差、计算方差 - 协方差和互相关矩阵,以及对轨迹进行主成分分析等功能,并且新增了基于选定特征向量创建人工轨迹的能力。该程序还具备有限的图形(轨迹查看)功能。

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