Editing 8-6 Lennard-Jones potential
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
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{ | :<math> \Phi_{12}(r) = \epsilon \left[ 3\left(\frac{\sigma}{r} \right)^{8} - 4\left( \frac{\sigma}{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> | * <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== | ==See also== |