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 “Macchiagodena, M.”. Show all citations.

Go to Author List, go to Journal List.

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

11 I. Vettori, M. Macchiagodena, M. Pagliai, G. Bassu, E. Fratini, P. Baglioni:
"Conformational and Solvent Effects in Structural and Spectroscopic Properties of 2-Hydroxyethyl Methacrylate and Acrylic Acid"
J. Mol. Liq. 2022, 360, 119428.     (DOI 10.1016/j.molliq.2022.119428 ) ⭳ Bib
10 M. Macchiagodena, G. Bassu, I. Vettori, E. Fratini, P. Procacci, M. Pagliai:
"2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-Ray Scattering Study"
J. Phys. Chem. A 2022, 126 (47), 8826–8833.     (DOI 10.1021/acs.jpca.2c05708 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
9 T. Giovannini, M. Macchiagodena, M. Ambrosetti, A. Puglisi, P. Lafiosca, G. L. Gerfo, F. Egidi, C. Cappelli:
"Simulating Vertical Excitation Energies of Solvated Dyes: From Continuum to Polarizable Discrete Modeling"
Int. J. Quantum Chem. 2019, 119 (1), e25684.     (DOI 10.1002/qua.25684 ) ⭳ Bib
Uses TRAVIS for RDF.
8 M. Pagliai, M. Macchiagodena, P. Procacci, G. Cardini:
"Evidence of a Low–High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study"
J. Phys. Chem. Lett. 2019, 10 (20), 6414–6418.     (DOI 10.1021/acs.jpclett.9b02724 ) ⭳ Bib
Uses TRAVIS for CDF.
7 M. Macchiagodena, G. Mancini, M. Pagliai, G. Cardini, V. Barone:
"New Atomistic Model of Pyrrole with Improved Liquid State Properties and Structure"
Int. J. Quantum Chem. 2018, 118 (9), e25554.     (DOI 10.1002/qua.25554 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, 3D CDF, SFac, Aggr.
6 M. Macchiagodena, G. D. Frate, G. Brancato, B. Chandramouli, G. Mancini, V. Barone:
"Computational Study of the DPAP Molecular Rotor in Various Environments: From Force Field Development to Molecular Dynamics Simulations and Spectroscopic Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (45), 30590–30602.     (DOI 10.1039/C7CP04688J ) ⭳ Bib
Uses TRAVIS for RDF, MSD, RDyn.
5 M. Macchiagodena, G. Mancini, M. Pagliai, G. D. Frate, V. Barone:
"Fine-Tuning of Atomic Point Charges: Classical Simulations of Pyridine in Different Environments"
Chem. Phys. Lett. 2017, 677, 120–126.     (DOI 10.1016/j.cplett.2017.04.004 ) ⭳ Bib
4 M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner:
"Effect of Alkyl Chain Length in Protic Ionic Liquids: An AIMD Perspective"
Mol. Phys. 2017, 115 (13), 1582–1589.     (DOI 10.1080/00268976.2017.1308027 ) ⭳ Bib
Uses TRAVIS for NI, Aggr.
3 M. Macchiagodena, G. Mancini, M. Pagliai, V. Barone:
"Accurate Prediction of Bulk Properties in Hydrogen Bonded Liquids: Amides as Case Studies"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25342–25354.     (DOI 10.1039/C6CP04666E ) ⭳ Bib
2 O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo:
"Association in Ethylammonium Nitrate–Dimethyl Sulfoxide Mixtures: First Structural and Dynamical Evidences"
J. Non-Cryst. Solids 2015, 407, 333–338.     (DOI 10.1016/j.jnoncrysol.2014.08.051 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, SFac.
1 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.

— Author List —

Only showing results by author “Macchiagodena, M.”. Show all citations.

Go to Article List, go to Journal List.

34 different authors contributed to the 11 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
11(show)Macchiagodena, M.
6(show)Pagliai, M.
4(show)Barone, V.
4(show)Mancini, G.
3(show)Kirchner, B.
2(show)Bassu, G.
2(show)Cardini, G.
2(show)Frate, G. D.
2(show)Fratini, E.
2(show)Procacci, P.
2(show)Russina, O.
2(show)Triolo, A.
2(show)Vettori, I.
1(show)Ambrosetti, M.
1(show)Aoun, B.
1(show)Baglioni, P.
1(show)Brancato, G.
1(show)Brehm, M.
1(show)Caminiti, R.
1(show)Campetella, M.
1(show)Cappelli, C.
1(show)Chandramouli, B.
1(show)Gontrani, L.
1(show)Hollóczki, O.
1(show)Gerfo, G. L.
1(show)Giovannini, T.
1(show)Egidi, F.
1(show)Lafiosca, P.
1(show)Mariani, A.
1(show)Puglisi, A.
1(show)Russina, M.
1(show)Stark, A.
1(show)Thomas, M.
1(show)Weber, H.

— Journal List —

Only showing results by author “Macchiagodena, M.”. Show all citations.

Go to Article List, go to Author List.

The 11 articles shown above were published in 9 different journals.

CitationsJournal Name
2(show)Int. J. Quantum Chem.
2(show)Phys. Chem. Chem. Phys.
1(show)Chem. Phys. Lett.
1(show)J. Mol. Liq.
1(show)J. Non-Cryst. Solids
1(show)J. Phys. Chem. A
1(show)J. Phys. Chem. Lett.
1(show)Mol. Phys.