TRAVIS – Trajectory Analyzer and Visualizer
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TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package. Please visit the TRAVIS website: www.travis-analyzer.de In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look: M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018). |
Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.
— Work Citing TRAVIS —
Only showing results by author “Chattaraj, K. G.”. Show all citations.
Go to Author List, go to Journal List.
Show only articles where TRAVIS was used to compute...
... any result (766)
... RDFs (g(r), Radial Distribution Functions) (358)
... Number Integrals / Coordination Numbers (110)
... SDFs (Spatial Distribution Functions) (374)
... CDFs (Combined Distribution Functions) (210)
... 3D CDFs (3)
... Structure Factors / van Howe Correlations (59)
... Density Profiles (30)
... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)
... MSDs (Mean Square Displacements), Diffusion Coefficients (78)
... Vector Reorientation Dynamics / Rotational Relaxation Times (17)
... Voronoi Statistics / Surface Coverage / Visualization (20)
... Voronoi-based Domain Analysis (39)
... Power Spectra / Vibrational Density of States (67)
... Vibrational Spectra (IR, Raman, VCD, ROA) (79)
... Bulk Phase Normal Modes (8)
... Order Parameters (3)
... Sankey Diagrams / Hydrogen Bond Topology (8)
... Connection Matrix (8)
9 citations match the query. Show continuous list view.
— 2022 —
| 9 | K. G. Chattaraj, S. Paul: "Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid–Melamine Clusters" Phys. Chem. Chem. Phys. 2022, 24 (2), 1029–1047. (DOI 10.1039/D1CP03695E ) ⭳ Bib Uses TRAVIS for Aggr. |
— 2021 —
| 8 | K. G. Chattaraj, S. Paul: "The Miscibility and Solubility of Uric Acid and Vitamin C in the Solution Phase and Their Structural Alignment in the Solid–Liquid Interface" Phys. Chem. Chem. Phys. 2021, 23 (28), 15169–15182. (DOI 10.1039/D1CP01504D ) ⭳ Bib Uses TRAVIS for SDF, Aggr. |
| 7 | K. G. Chattaraj, S. Paul: "Underlying Mechanisms of Allopurinol in Eliminating Renal Toxicity Induced by Melamine–Uric Acid Complex Formation: A Computational Study" Chem. Res. Toxicol. 2021, 34 (9), 2054–2069. (DOI 10.1021/acs.chemrestox.1c00145 ) ⭳ Bib Uses TRAVIS for SDF, Aggr. |
— 2020 —
| 6 | K. G. Chattaraj, S. Paul: "Investigation on the Mechanisms of Synchronous Interaction of K3Cit with Melamine and Uric Acid That Avoids the Formation of Large Clusters" J. Chem. Inf. Model. 2020, 60 (10), 4827–4844. (DOI 10.1021/acs.jcim.0c00384 ) ⭳ Bib Uses TRAVIS for SDF. |
| 5 | K. G. Chattaraj, R. Paul, S. Paul: "Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor: Unveiling the Mechanisms of Dynamic Control on Solvent Exchange" Langmuir 2020, 36 (7), 1773–1792. (DOI 10.1021/acs.langmuir.9b03718 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2019 —
| 4 | K. G. Chattaraj, S. Paul: "How Does Temperature Modulate the Structural Properties of Aggregated Melamine in Aqueous Solution—An Answer from Classical Molecular Dynamics Simulation" J. Chem. Phys. 2019, 150 (6), 64501. (DOI 10.1063/1.5066388 ) ⭳ Bib Uses TRAVIS for SDF, Aggr. |
| 3 | K. G. Chattaraj, S. Paul: "Underlying Mechanistic Insights into the Structural Properties of Melamine and Uric Acid Complexes with Compositional Variation under Ambient Conditions" J. Chem. Phys. 2019, 151 (5), 54503. (DOI 10.1063/1.5094220 ) ⭳ Bib Uses TRAVIS for SDF. |
| 2 | K. G. Chattaraj, S. Paul: "Inclusion of Theobromine Modifies Uric Acid Aggregation with Possible Changes in Melamine–Uric Acid Clusters Responsible for Kidney Stones" J. Phys. Chem. B 2019, 123 (49), 10483–10504. (DOI 10.1021/acs.jpcb.9b08487 ) ⭳ Bib Uses TRAVIS for CDF, Aggr. |
— 2018 —
| 1 | K. G. Chattaraj, S. Paul: "Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution from a Unified Theoretical and Experimental Approach" J. Chem. Inf. Model. 2018, 58 (8), 1610–1624. (DOI 10.1021/acs.jcim.8b00231 ) ⭳ Bib Uses TRAVIS for Aggr. |
— Author List —
Only showing results by author “Chattaraj, K. G.”. Show all citations.
Go to Article List, go to Journal List.
3 different authors contributed to the 9 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 9 | (show) | Chattaraj, K. G. |
| 1 | (show) | Paul, R. |
| 9 | (show) | Paul, S. |
— Journal List —
Only showing results by author “Chattaraj, K. G.”. Show all citations.
Go to Article List, go to Author List.
The 9 articles shown above were published in 6 different journals.
| Citations | Journal Name | |
|---|---|---|
| 2 | (show) | J. Chem. Inf. Model. |
| 2 | (show) | J. Chem. Phys. |
| 2 | (show) | Phys. Chem. Chem. Phys. |
| 1 | (show) | Chem. Res. Toxicol. |
| 1 | (show) | J. Phys. Chem. B |
| 1 | (show) | Langmuir |
