8-6 Lennard-Jones potential: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(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...)
 
(Corrected equation (r_m not sigma))
 
(One intermediate revision by the same user not shown)
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==
*[[9-6 Lennard-Jones potential]]
==References==
==References==
<references/>
<references/>
[[category: models]]
[[category: models]]

Latest revision as of 12:33, 2 June 2011

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[1]):

where

  • is the intermolecular pair potential between two particles or sites
  • is the distance, , at which is a minimum.
  • is the well depth (energy)

See also[edit]

References[edit]