Talk:Energy minimization

VASTLY INCOMPLETE ARTICLE[edit]

Where is a list and info of the various energy minimization methods? the software, the algorithms, the theoretical background?

This article is extremely incomplete — Preceding unsigned comment added by 195.251.115.2 (talk) 10:29, 4 October 2012 (UTC)[reply]

I agree. I also think the article is misleading and I plan to improve it (I've already started). For example, I couldn't for the life of me work out how the following diagram was helpful and have removed it. AussieScientist (talk) 13:34, 9 February 2014 (UTC)[reply]

Figure 1: Schematics of a cantilevered beam vibrating between 2 positions.

Suggestions / plans for improvement[edit]

I plan to do some work on this page. Here is a summary. AussieScientist (talk) 16:27, 9 February 2014 (UTC)[reply]

I think a picture of a PES is critical for this article so that a reader who is not already familiar with the material, can understand it.
I think this article should be called Geometry Optimization not Energy Minimization, because the information is relevant not only to minimization but also, for example, to saddle point searching.
Perhaps the article dives into a mathematical explanation a little too fast for many casual readers. I think it could benefit from:
- A small animation of a geometry optimisation taking place.
- A graphic of some molecule's potential energy surface.
~~I might take the stuff on optimising to transition states from the transition state's page and put it here.~~
- Done AussieScientist (talk) 16:34, 16 February 2014 (UTC)[reply]
I don't find the descriptions of the gradient descent and conjugate gradient methods appropriate in their current form. These are mathematical methods that are described very well on existing pages elsewhere in Wikipedia. I think they should be mentioned, but the details omitted. I think this page should describe things that are peculiar to the optimization of chemical moieties. — Preceding unsigned comment added by AussieScientist (talk contribs) 19:24, 10 February 2014 (UTC)[reply]
- I have now removed these. AussieScientist (talk) 16:34, 16 February 2014 (UTC)[reply]

Dispalyed math[edit]

In this article the "displayed" math does not conform to Wikipedia conventions in some respects. But it's all non-editable images. We can't have that; we need to change to TeX. One thing I'd change is where it says Michael Hardy (talk) 18:51, 29 March 2008 (UTC)[reply]

Done AussieScientist (talk) 16:35, 16 February 2014 (UTC)[reply]

Rename article?[edit]

I would suggest "Energy_minimization_(Computational chemistry)" to help distinguish it from "Minimum_total_potential_energy_principle" and "Principle_of_minimum_energy". 178.38.89.67 (talk) 16:22, 25 April 2015 (UTC)[reply]

I agree or perhaps rename to "Molecular geometry optimization". --Bduke (Discussion) 23:33, 25 April 2015 (UTC)[reply]

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