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TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
- Source :
- Journal of Cheminformatics, Vol 4, Iss Suppl 1, p F1 (2012), Journal of Cheminformatics
- Publication Year :
- 2012
- Publisher :
- BMC, 2012.
-
Abstract
- We present TRAVIS ("TRajectory Analyzer and VISualizer"), a free program package for analyzing and visualizing Monte Carlo and molecular dynamics trajectories [1]. 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. On this poster, 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. Figure 1
- Subjects :
- Spectrum analyzer
Computer science
Chemistry, Pharmaceutical
General Chemical Engineering
Monte Carlo method
Molecular Dynamics Simulation
Library and Information Sciences
Computational science
lcsh:Chemistry
Molecular dynamics
Computer graphics (images)
Humans
Computer Simulation
Physical and Theoretical Chemistry
Simulation
Platform independent
lcsh:T58.5-58.64
lcsh:Information technology
General Chemistry
Computer Graphics and Computer-Aided Design
Computer Science Applications
Workflow
Pharmaceutical Preparations
lcsh:QD1-999
Trajectory
Thermodynamics
Oral Presentation
Monte Carlo Method
Algorithms
Software
Subjects
Details
- Language :
- English
- ISSN :
- 17582946
- Volume :
- 4
- Database :
- OpenAIRE
- Journal :
- Journal of Cheminformatics
- Accession number :
- edsair.doi.dedup.....48c734802e8838884579f4e2792a0249