8-6 Lennard-Jones potential - Revision history

Carl McBride: Corrected equation (r_m not sigma)

2011-06-02T11:33:42Z

Corrected equation (r_m not sigma)

← Older revision		Revision as of 13:33, 2 June 2011
Line 1:		Line 1:
	The '''8-6 Lennard-Jones potential''' (also known as the 6-8 potential) is a variant the more well known [[Lennard-Jones model]]. It is particularly useful for computing non-bonded interactions. The potential is given by (Eq. 4 in<ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref>):		The '''8-6 Lennard-Jones potential''' (also known as the 6-8 potential) is a variant the more well known [[Lennard-Jones model]]. It is particularly useful for computing non-bonded interactions. The potential is given by (Eq. 4 in<ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref>):

	:<math> \Phi_{12}(r) = \epsilon \left[ 3\left(\frac{~~\sigma~~}{r} \right)^{8} - 4\left( \frac{~~\sigma~~}{r}\right)^6 \right] </math>		:<math> \Phi_{12}(r) = \epsilon \left[ 3\left(\frac{r_m}{r} \right)^{8} - 4\left( \frac{r_m}{r}\right)^6 \right] </math>

	where		where
	* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>		* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>
	* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''		* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''
	* <math> ~~\sigma~~ </math> is the ~~diameter (length)~~, ~~''i.e.'' the value of~~ <math>r</math> at which <math> \Phi_{12}(r)=0</math>		* <math> r_m </math> is the distance, <math>r</math>, at which <math> \Phi_{12}(r)</math> is a minimum.
	* <math> \epsilon </math> is the well depth (energy)		* <math> \epsilon </math> is the well depth (energy)
	==See also==		==See also==

Carl McBride: Added a See Also section

2010-02-03T14:44:50Z

Added a See Also section

← Older revision		Revision as of 16:44, 3 February 2010
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	* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>		* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
	* <math> \epsilon </math> is the well depth (energy)		* <math> \epsilon </math> is the well depth (energy)
			==See also==
			*[[9-6 Lennard-Jones potential]]
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]

Carl McBride: New page: The '''8-6 Lennard-Jones potential''' (also known as the 6-8 potential) is a variant the more well known Lennard-Jones model. It is particularly useful for computing non-bonded interac...

2010-02-03T14:25:36Z

New page: The '''8-6 Lennard-Jones potential''' (also known as the 6-8 potential) is a variant the more well known Lennard-Jones model. It is particularly useful for computing non-bonded interac...

New page

The '''8-6 Lennard-Jones potential''' (also known as the 6-8 potential) is a variant the more well known [[Lennard-Jones model]]. It is particularly useful for computing non-bonded interactions. The potential is given by (Eq. 4 in<ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref>):

:<math> \Phi_{12}(r) = \epsilon \left[ 3\left(\frac{\sigma}{r} \right)^{8} - 4\left( \frac{\sigma}{r}\right)^6 \right] </math>

where
* <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>
* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''
* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
* <math> \epsilon </math> is the well depth (energy)

==References==
<references/>
[[category: models]]