TRAVIS—A free analyzer for trajectories from molecular simulation

TLDR

TRAVIS is an open‑source program for post‑processing trajectories from molecular dynamics and Monte Carlo simulations, focusing on condensed‑phase systems, and this article highlights nine years of new functions, including recent analyses. The article aims to showcase TRAVIS’s nine‑year‑old new functions and underlying algorithms that improve trajectory analysis efficiency. TRAVIS is a free, GPL‑licensed, platform‑independent tool that implements efficient algorithms, modern visualizations such as Sankey diagrams, and a wide range of structural, dynamical, and vibrational‑spectra analysis functions. TRAVIS has enabled the first ab initio predictions of bulk‑phase vibrational circular dichroism, Raman optical activity, and resonance Raman spectra.

Abstract

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. It is an open source free software licensed under the GNU GPL, is platform independent, and does not require any external libraries. Nine years after the original publication of TRAVIS, we highlight some of the recent new functions and features in this article. At the same time, we shortly present some of the underlying algorithms in TRAVIS, which contribute to make trajectory analysis more efficient. Some modern visualization techniques such as Sankey diagrams are also demonstrated. Many analysis functions are implemented, covering structural analyses, dynamical analyses, and functions for predicting vibrational spectra from molecular dynamics simulations. While some of the analyses are known since several decades, others are very recent. 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.