TRAVIS – Trajectory Analyzer and Visualizer

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:
“TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”,
J. Chem. Phys. 2020, 152 (16), 164105, DOI 10.1063/5.0005078.

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).

— Work Citing TRAVIS —

Only showing results by author “Paul, S.”. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

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)

20 citations match the query. Show sub-lists per year.

20	M. Devi, S. Paul: "The Chaotropic Effect of Ions on the Self-Aggregating Propensity of Whitlock's Molecular Tweezers" Phys. Chem. Chem. Phys. 2022, 24 (23), 14452–14471. (DOI 10.1039/D2CP00033D ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF.
19	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.
18	S. Paul, S. Paul: "Molecular Insights into the Urea–Choline-O-Sulfate Interactions in Aqueous Solution" Phys. Chem. Chem. Phys. 2021, 23 (44), 25317–25334. (DOI 10.1039/D1CP02821A ) ⭳ Bib Uses TRAVIS for SDF, Aggr.
17	S. Pal, S. Paul: "Theoretical Investigation of Conformational Deviation of the Human Parallel Telomeric G-Quadruplex DNA in the Presence of Different Salt Concentrations and Temperatures under Confinement" Phys. Chem. Chem. Phys. 2021, 23 (26), 14372–14382. (DOI 10.1039/D0CP06702D ) ⭳ Bib Uses TRAVIS for SDF.
16	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.
15	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.
14	S. Pal, R. Roy, S. Paul: "Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-Protein" J. Phys. Chem. B 2020, 124 (35), 7598–7610. (DOI 10.1021/acs.jpcb.0c03501 ) ⭳ Bib Uses TRAVIS for SDF.
13	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.
12	S. Pal, S. Paul: "Understanding the Role of Reline, a Natural DES, on Temperature-Induced Conformational Changes of C-kit G-Quadruplex DNA: A Molecular Dynamics Study" J. Phys. Chem. B 2020, 124 (15), 3123–3136. (DOI 10.1021/acs.jpcb.0c00644 ) ⭳ Bib
11	R. Paul, S. Paul: "Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Nonpolar Medium" J. Chem. Inf. Model. 2020, 60 (1), 212–225. (DOI 10.1021/acs.jcim.9b00799 ) ⭳ Bib Uses TRAVIS for SDF.
10	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.
9	S. Pal, S. Paul: "Conformational Deviation of Thrombin Binding G-Quadruplex Aptamer (TBA) in Presence of Divalent Cation Sr2+: A Classical Molecular Dynamics Simulation Study" Int. J. Biol. Macromol. 2019, 121, 350–363. (DOI 10.1016/j.ijbiomac.2018.09.102 ) ⭳ Bib Uses TRAVIS for SDF.
8	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.
7	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.
6	S. Paul, S. Paul: "The Conformational Stability of Terminal Helices of λ-Repressor Protein in Aqueous Dodine and Choline-O-Sulfate Solutions" Int. J. Biol. Macromol. 2019, 154, 1332–1346. (DOI 10.1016/j.ijbiomac.2019.11.013 ) ⭳ Bib Uses TRAVIS for SDF.
5	S. Pal, S. Paul: "Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G-Quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study" J. Phys. Chem. C 2019, 123 (18), 11686–11698. (DOI 10.1021/acs.jpcc.9b01111 ) ⭳ Bib Uses TRAVIS for SDF.
4	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.
3	P. K. Naik, M. Mohan, T. Banerjee, S. Paul, V. V. Goud: "Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of a Low-cost Phosphonium-Based Deep Eutectic Solvent" J. Phys. Chem. B 2018, 122 (14), 4006–4015. (DOI 10.1021/acs.jpcb.7b10914 ) ⭳ Bib Uses TRAVIS for SDF, CDF.
2	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.
1	S. Paul, S. Paul: "How Does Aqueous Choline-O-Sulfate Solution Nullify the Action of Urea in Protein Denaturation?" J. Chem. Inf. Model. 2018, 58 (9), 1858–1869. (DOI 10.1021/acs.jcim.8b00395 ) ⭳ Bib

— Author List —

Only showing results by author “Paul, S.”. Show all citations.

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10 different authors contributed to the 20 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
1	(show)	Banerjee, T.
9	(show)	Chattaraj, K. G.
1	(show)	Devi, M.
1	(show)	Goud, V. V.
1	(show)	Mohan, M.
1	(show)	Naik, P. K.
5	(show)	Pal, S.
2	(show)	Paul, R.
23	(show)	Paul, S.
1	(show)	Roy, R.

— Journal List —

Only showing results by author “Paul, S.”. Show all citations.

Go to Article List, go to Author List.

The 20 articles shown above were published in 8 different journals.

Citations		Journal Name
5	(show)	Phys. Chem. Chem. Phys.
4	(show)	J. Chem. Inf. Model.
4	(show)	J. Phys. Chem. B
2	(show)	Int. J. Biol. Macromol.
2	(show)	J. Chem. Phys.
1	(show)	Chem. Res. Toxicol.
1	(show)	J. Phys. Chem. C
1	(show)	Langmuir