Literature DB >> 21761915

TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories.

Martin Brehm1, Barbara Kirchner.   

Abstract

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.

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Year:  2011        PMID: 21761915     DOI: 10.1021/ci200217w

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  63 in total

1.  Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.

Authors:  Spencer J Sabatino; Andrew S Paluch
Journal:  J Comput Aided Mol Des       Date:  2021-09-08       Impact factor: 3.686

2.  Classical Force-Field Parameters for CsPbBr3 Perovskite Nanocrystals.

Authors:  Roberta Pascazio; Francesco Zaccaria; Bas van Beek; Ivan Infante
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2022-06-01       Impact factor: 4.177

3.  Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.

Authors:  Robert E Duke; G Andrés Cisneros
Journal:  J Mol Model       Date:  2019-09-09       Impact factor: 1.810

4.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

5.  Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations.

Authors:  Marina Macchiagodena; Gianluca Del Frate; Giuseppe Brancato; Balasubramanian Chandramouli; Giordano Mancini; Vincenzo Barone
Journal:  Phys Chem Chem Phys       Date:  2017-11-22       Impact factor: 3.676

6.  Liquid Structure of a Water-in-Salt Electrolyte with a Remarkably Asymmetric Anion.

Authors:  Alessandro Triolo; Valerio Di Lisio; Fabrizio Lo Celso; Giovanni B Appetecchi; Barbara Fazio; Philip Chater; Andrea Martinelli; Fabio Sciubba; Olga Russina
Journal:  J Phys Chem B       Date:  2021-11-05       Impact factor: 3.466

7.  Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol-Acetone and -Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study.

Authors:  Gwydyon Marchelli; Johannes Ingenmey; Oldamur Hollóczki; Alain Chaumont; Barbara Kirchner
Journal:  Chemphyschem       Date:  2021-11-11       Impact factor: 3.520

8.  Understanding the solubilization of Ca acetylide with a new computational model for ionic pairs.

Authors:  Mikhail V Polynski; Mariia D Sapova; Valentine P Ananikov
Journal:  Chem Sci       Date:  2020-10-08       Impact factor: 9.825

9.  Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly.

Authors:  Nfayem Imoro; Vladimir V Shilovskikh; Pavel V Nesterov; Alexandra A Timralieva; Dmitry Gets; Anna Nebalueva; Filipp V Lavrentev; Alexander S Novikov; Nikolay D Kondratyuk; Nikita D Orekhov; Ekaterina V Skorb
Journal:  ACS Omega       Date:  2021-06-25

10.  Significant cation effects in carbon dioxide-ionic liquid systems.

Authors:  Oldamur Hollóczki; Zsolt Kelemen; László Könczöl; Dénes Szieberth; László Nyulászi; Annegret Stark; Barbara Kirchner
Journal:  Chemphyschem       Date:  2013-01-02       Impact factor: 3.102

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