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I am writing a small simulator for situations where water is the medium of all reactions.

A quick googling confirmed that there are water models available in computer readable formats. Being a beginner in molecular chemistry, I was hoping someone can direct me to already mature libraries which I can use to read water models.

Following seems to be good candidates:

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    $\begingroup$ Can't get you correctly! Have you checked Gromacs and Ambertools? $\endgroup$ – Devashish Das Aug 15 '14 at 19:04
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    $\begingroup$ Nope. Ambertools look very promising. Thank you. I was hoping for a small library which can read the water model and let me populate my own data-structures (CGAL). $\endgroup$ – Dilawar Aug 15 '14 at 19:11
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Libraries which support Water model Simulation:

  1. Assisted Model Building with Energy Refinement(AMBER)
  2. Chemistry at HARvard Macromolecular Mechanics(CHARMM)
  3. The Molecular Modelling Toolkit

Cool Site for Water Model Generation:

Water Models

Image Source: http://biomodel.uah.es/en/water/index.htm

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