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).

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 “Maginn, E. J.”. Show all citations.

Go to Author List, go to Journal List.

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

14 D. Penley, X. Wang, Y.-Y. Lee, M. N. Garaga, R. Ghahremani, S. Greenbaum, E. J. Maginn, B. Gurkan:
"Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion"
J. Chem. Eng. Data 2022, 67 (8), 1810–1823.     (DOI 10.1021/acs.jced.2c00294 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, DProf, Aggr, MSD.
13 S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro:
"Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents"
Nat. Commun. 2022, 13, 219.     (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, MSD.
12 K. Bernardino, Y. Zhang, M. C. C. Ribeiro, E. J. Maginn:
"Effect of Alkyl-Group Flexibility on the Melting Point of Imidazolium-Based Ionic Liquids"
J. Chem. Phys. 2020, 153 (4), 44504.     (DOI 10.1063/5.0015992 ) ⭳ Bib
Uses TRAVIS for RDF.
11 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Aggr.
10 G. M. Tow, E. J. Maginn:
"Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation"
Macromolecules 2020, 53 (7), 2594–2605.     (DOI 10.1021/acs.macromol.9b02632 ) ⭳ Bib
Uses TRAVIS for SFac.
9 M. T. Humbert, Y. Zhang, E. J. Maginn:
"PyLAT: Python LAMMPS Analysis Tools"
J. Chem. Inf. Model. 2019, 59 (4), 1301–1305.     (DOI 10.1021/acs.jcim.9b00066 ) ⭳ Bib
8 K. Newcomb, S. P. Tiwari, N. Rai, E. J. Maginn:
"A Molecular Dynamics Investigation of Actinyl–Ligand Speciation in Aqueous Solution"
Phys. Chem. Chem. Phys. 2018, 20 (23), 15753–15763.     (DOI 10.1039/C8CP01944D ) ⭳ Bib
Uses TRAVIS for SDF.
7 T. C. Lourenço, Y. Zhang, L. T. Costa, E. J. Maginn:
"A Molecular Dynamics Study of Lithium-Containing Aprotic Heterocyclic Ionic Liquid Electrolytes"
J. Chem. Phys. 2018, 148 (19), 193834.     (DOI 10.1063/1.5016276 ) ⭳ Bib
6 A. G. Reveco-Chilla, L. M. Valenzuela, J. M. del Valle, E. J. Maginn:
"Use of Molecular Dynamics Simulations to Estimate the Solubility of Menadione in Supercritical CO2 Using Chrastil's Model"
Fluid Phase Equilib. 2017, 433, 112–118.     (DOI 10.1016/j.fluid.2016.10.017 ) ⭳ Bib
Uses TRAVIS for SDF.
5 M. L. S. Batista, H. Passos, B. J. M. Henriques, E. J. Maginn, S. P. Pinho, M. G. Freire, J. R. B. Gomes, J. A. P. Coutinho:
"Why Are Some Cyano-Based Ionic Liquids Better Glucose Solvents Than Water?"
Phys. Chem. Chem. Phys. 2016, 18 (28), 18958–18970.     (DOI 10.1039/C6CP02538B ) ⭳ Bib
Uses TRAVIS for SDF.
4 Q. R. Sheridan, S. Oh, O. Morales-Collazo, E. W. Castner, J. F. Brennecke, E. J. Maginn:
"Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-Ray Scattering and Molecular Dynamics"
J. Phys. Chem. B 2016, 120 (46), 11951–11960.     (DOI 10.1021/acs.jpcb.6b07713 ) ⭳ Bib
Uses TRAVIS for SDF.
3 A. Vahid, E. J. Maginn:
"Monte Carlo Simulation and Saft Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide"
Phys. Chem. Chem. Phys. 2015, 17 (11), 7449–7462.     (DOI 10.1039/C4CP05961A ) ⭳ Bib
2 M. L. S. Batista, G. Pérez-Sánchez, J. R. B. Gomes, J. A. P. Coutinho, E. J. Maginn:
"Evaluation of the GROMOS 56aCARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems"
J. Phys. Chem. B 2015, 119 (49), 15310–15319.     (DOI 10.1021/acs.jpcb.5b08155 ) ⭳ Bib
Uses TRAVIS for SDF.
1 H. Wu, E. J. Maginn:
"Water Solubility and Dynamics of CO2 Capture Ionic Liquids Having Aprotic Heterocyclic Anions"
Fluid Phase Equilib. 2014, 368, 72–79.     (DOI 10.1016/j.fluid.2014.02.003 ) ⭳ Bib

— Author List —

Only showing results by author “Maginn, E. J.”. Show all citations.

Go to Article List, go to Journal List.

57 different authors contributed to the 14 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
14(show)Maginn, E. J.
5(show)Zhang, Y.
3(show)Gurkan, B.
2(show)Batista, M. L. S.
2(show)Coutinho, J. A. P.
2(show)Dadmun, M.
2(show)Gomes, J. R. B.
2(show)Greenbaum, S.
2(show)Heroux, L.
2(show)Poe, D.
2(show)Squire, H.
1(show)Bernardino, K.
1(show)Bhattacharyya, S.
1(show)Brennecke, J. F.
1(show)Burda, C.
1(show)Castner, E. W.
1(show)Cosby, T.
1(show)Costa, L. T.
1(show)del Valle, J. M.
1(show)Doherty, B.
1(show)Doherty, B. W.
1(show)Elgammal, R. A.
1(show)Fraenza, C.
1(show)Freire, M. G.
1(show)Garaga, M. N.
1(show)Haque, M. A.
1(show)Humbert, M. T.
1(show)Ghahremani, R.
1(show)Henriques, B. J. M.
1(show)Kolodziej, C.
1(show)Lee, Y.-Y.
1(show)Long, Z.
1(show)Lourenço, T. C.
1(show)Morales-Collazo, O.
1(show)Newcomb, K.
1(show)Oh, S.
1(show)Passos, H.
1(show)Peng, J.
1(show)Penley, D.
1(show)Pérez-Sánchez, G.
1(show)Pinho, S. P.
1(show)Rai, N.
1(show)Reveco-Chilla, A. G.
1(show)Ribeiro, M. C. C.
1(show)Sangoro, J.
1(show)Sheridan, Q. R.
1(show)Spittle, S.
1(show)Tiwari, S. P.
1(show)Tow, G. M.
1(show)Tuckerman, M.
1(show)Tuckerman, M. E.
1(show)Tyagi, M.
1(show)Vahid, A.
1(show)Valenzuela, L. M.
1(show)Wang, X.
1(show)Wu, H.
1(show)Zawodzinski, T.

— Journal List —

Only showing results by author “Maginn, E. J.”. Show all citations.

Go to Article List, go to Author List.

The 14 articles shown above were published in 8 different journals.

CitationsJournal Name
3(show)J. Phys. Chem. B
3(show)Phys. Chem. Chem. Phys.
2(show)Fluid Phase Equilib.
2(show)J. Chem. Phys.
1(show)J. Chem. Eng. Data
1(show)J. Chem. Inf. Model.
1(show)Nat. Commun.