8-6 Lennard-Jones potential: Difference between revisions
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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{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> | * <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== | ||
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]):
![{\displaystyle \Phi _{12}(r)=\epsilon \left[3\left({\frac {r_{m}}{r}}\right)^{8}-4\left({\frac {r_{m}}{r}}\right)^{6}\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/3ece9051d97b7a0cc134d256a7c6e9dd30fd8236)
where
- is the intermolecular pair potential between two particles or sites
- is the distance, , at which is a minimum.
- is the well depth (energy)
