United-atom model

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In the united-atom model the CH_2, CH_3 and CH_4 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 CH_3 sites and four CH_2 sites, a significant reduction. The interaction sites are usually parametrised Lennard-Jones potentials.

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