4.4 Article

Pteros: Fast and easy to use open-source C++ library for molecular analysis

期刊

JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 33, 期 19, 页码 1632-1636

出版社

WILEY
DOI: 10.1002/jcc.22989

关键词

molecular dynamics; trajectory analysis; molecular modeling; library; C plus

资金

  1. Ukrainian National Grid Technologies Program
  2. STCU [05525]

向作者/读者索取更多资源

An open-source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open-source Artistic License from . (c) 2012 Wiley Periodicals, Inc.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据