Difference between revisions of "United-atom model"

From SklogWiki
Jump to: navigation, search
Line 1: Line 1:
 
In the '''united-atom model''' the <math>CH_2</math> and <math>CH_3</math> units
 
In the '''united-atom model''' the <math>CH_2</math> and <math>CH_3</math> units
 
are treated as one point, i.e. the hydrogen atoms are incorporated within  
 
are treated as one point, i.e. the hydrogen atoms are incorporated within  
the carbon atoms and are not expressed explicitly.
+
the carbon atoms and are not expressed explicitly. Many [[force fields]]
 +
make use of this approximation in order to reduce the computational
 +
overheads.
 
==References==
 
==References==
 
[[Category: Models]]
 
[[Category: Models]]

Revision as of 13:09, 29 May 2007

In the united-atom model the CH_2 and CH_3 units are treated as one point, 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.

References