United-atom model

From SklogWiki
Jump to navigation Jump to search
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.
This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page.

In the united-atom model the , and units are treated as one unified interaction site (hence united-atom), i.e. the hydrogen atoms are incorporated within the carbon atoms and are not expressed explicitly. Many force fields make use of this approximation in order to reduce the computational overheads. For example, n-hexane consists of 6 carbon atoms and 14 hydrogen atoms. A fully-atomistic model of n-hexane would require 20 interaction sites. Using the united-atom approximation, this reduces to two sites and four sites, a significant reduction. The interaction sites are usually parametrised Lennard-Jones potentials.

Justification

Parameters

References

Related reading