Editing United-atom model
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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> | are treated as one point, i.e. the hydrogen atoms are incorporated within | ||
are treated as one | |||
the carbon atoms and are not expressed explicitly. Many [[force fields]] | the carbon atoms and are not expressed explicitly. Many [[force fields]] | ||
make use of this approximation in order to reduce the computational | make use of this approximation in order to reduce the computational | ||
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14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would | 14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would | ||
require 20 interaction sites. Using the united-atom approximation, this reduces to | require 20 interaction sites. Using the united-atom approximation, this reduces to | ||
two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction | two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction. | ||
==Justification== | ==Justification== | ||
==Parameters== | ==Parameters== | ||
==References== | ==References== | ||
[[Category: Models]] | [[Category: Models]] |