Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany.
J Chem Inf Model. 2011 Aug 22;51(8):2007-23. doi: 10.1021/ci200217w. Epub 2011 Jul 27.
We present TRAVIS ("TRajectory Analyzer and VISualizer"), a free program package for analyzing and visualizing Monte Carlo and molecular dynamics trajectories. The aim of TRAVIS is to collect as many analyses as possible in one program, creating a powerful tool and making it unnecessary to use many different programs for evaluating simulations. This should greatly rationalize and simplify the workflow of analyzing trajectories. TRAVIS is written in C++, open-source freeware and licensed under the terms of the GNU General Public License (GPLv3). It is easy to install (platform independent, no external libraries) and easy to use. In this article, we present some of the algorithms that are implemented in TRAVIS - many of them widely known for a long time, but some of them also to appear in literature for the first time. All shown analyses only require a standard MD trajectory as input data.
我们介绍了 TRAVIS（“轨迹分析和可视化程序”），这是一个用于分析和可视化蒙特卡罗和分子动力学轨迹的免费程序包。TRAVIS 的目的是在一个程序中收集尽可能多的分析，创建一个强大的工具，并使使用许多不同的程序来评估模拟变得不必要。这应该大大合理化和简化分析轨迹的工作流程。TRAVIS 是用 C++编写的，是开源的免费软件，并根据 GNU 通用公共许可证（GPLv3）的条款获得许可。它易于安装（与平台无关，没有外部库），易于使用。在本文中，我们介绍了 TRAVIS 中实现的一些算法——其中许多算法已经广为人知很长时间了，但也有一些是首次出现在文献中。所有显示的分析只需要一个标准的 MD 轨迹作为输入数据。
