![]() ![]() Since the release in 2011, the original TRAVIS article 1 1. However, by its huge number of available analyses and by its interactive command-line user interface, TRAVIS is in a certain sense unique. Beckstein, “ MDAnalysis: A toolkit for the analysis of molecular dynamics simulations,” J. (96)00018-5 or Python frameworks such as MDAnalysis. Schulten et al., “ VMD: Visual molecular dynamics,” J. There already exist several other software packages for analyzing trajectories, e.g., the Visual Molecular Dynamics (VMD) program package 2 2. as an open source free software, which specifically aims at providing as many trajectory analyses as possible within a unified program so that many scientists are hopefully no longer forced to develop their own in-house solutions to analyze trajectories. Kirchner, “ TRAVIS-A free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories,” J. In 2011, we published the TRAVIS (“Trajectory Analyzer and Visualizer”) program package 1 1. For example, TRAVIS has been used to compute the first ab initio predictions in the literature of bulk phase vibrational circular dichroism spectra, bulk phase Raman optical activity spectra, and bulk phase resonance Raman spectra within the last few years. While some of the analyses are known since several decades, others are very recent. Many analysis functions are implemented, covering structural analyses, dynamical analyses, and functions for predicting vibrational spectra from molecular dynamics simulations. Some modern visualization techniques such as Sankey diagrams are also demonstrated. At the same time, we shortly present some of the underlying algorithms in TRAVIS, which contribute to make trajectory analysis more efficient. Nine years after the original publication of TRAVIS, we highlight some of the recent new functions and features in this article. It is an open source free software licensed under the GNU GPL, is platform independent, and does not require any external libraries. TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly focused on molecular condensed phase systems.
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