reaction-mechanism

There are 4 repositories under reaction-mechanism topic.

  • dadaoqiuzhi/RMD_Digging

    RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.

    Language:MATLAB37229

  • basf/precomplex_generator

    The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.

    Language:Python7615

  • hitarth64/ReactionEnergyDiagram

    Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib

    Language:Python3200

  • itsmeuttu/Reaction-Mechanism

    Complete note of Reaction Mechanism

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