Chemical Trajectory Analyzer download

ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1

M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 11 (2015), 2517-2524

L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960

M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355

Check the Wiki for bug reports and fixes.

Features

Processing of LAMMPS/ReaxFF trajectory simulations
Automated detection of reaction events
Evaluation of rate constants
Generation of reaction networks for later visualization

Project Samples

You see the available options when starting procssing.py

Example output generated from a methane oxidation simulation at 2200 K and ~200 atm

Project Activity

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License

MIT License

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Chemical Trajectory Analyzer Web Site

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sarvelos Posted 2018-07-13

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Additional Project Details

Intended Audience

Engineering, Science/Research

Programming Language

Python

Related Categories

Python Chemistry Software, Python Molecular Mechanics Software

Registered

2015-04-28

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