Using water model in a computer program

Question

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:

Can't get you correctly! Have you checked Gromacs and Ambertools? — Devashish Das, Aug 15 '14 at 19:04
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). — Dilawar, Aug 15 '14 at 19:11

score 2 · Accepted Answer · edited Jan 01 '19 at 13:00

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Libraries which support Water model Simulation:

Cool Site for Water Model Generation:

Water Models

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

edited Jan 01 '19 at 13:00

Glorfindel

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answered Aug 15 '14 at 19:24

Devashish Das

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I saw (what I think was) your recently deleted question posted automatically in this chat room. You may have seen How can I calculate the charge distribution of a water molecule? but this may be more helpful: How to “get my feet wet” in Density Functional Theory by simulating a water molecule using Python – uhoh Jan 26 '21 at 02:41
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@uhoh Thanks a lot! I was looking for this! – Devashish Das Jan 28 '21 at 13:42

Using water model in a computer program

1 Answers1