Talk:Energy minimization

VASTLY INCOMPLETE ARTICLE

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

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

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?

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]

External links modified

Hello fellow Wikipedians,

I have just modified one external link on Energy minimization. Please take a moment to review my edit. If you have any questions, or need the bot to ignore the links, or the page altogether, please visit this simple FaQ for additional information. I made the following changes:

Added archive https://web.archive.org/web/20140203094132/http://theory.cm.utexas.edu:80/vtsttools/neb/ to http://theory.cm.utexas.edu/vtsttools/neb/

When you have finished reviewing my changes, please set the checked parameter below to true or failed to let others know (documentation at {{Sourcecheck}}).

This message was posted before February 2018. After February 2018, "External links modified" talk page sections are no longer generated or monitored by InternetArchiveBot. No special action is required regarding these talk page notices, other than regular verification using the archive tool instructions below. Editors have permission to delete these "External links modified" talk page sections if they want to de-clutter talk pages, but see the RfC before doing mass systematic removals. This message is updated dynamically through the template {{source check}} (last update: 5 June 2024).

If you have discovered URLs which were erroneously considered dead by the bot, you can report them with this tool.
If you found an error with any archives or the URLs themselves, you can fix them with this tool.

Cheers.—InternetArchiveBot (Report bug) 09:30, 24 December 2016 (UTC)[reply]