bond_style gaussian command

Syntax

bond_style gaussian

Examples

bond_style gaussian
bond_coeff 1 300.0 2 0.0128 0.375 3.37 0.0730 0.148 3.63

Description

The gaussian bond style uses the potential:

E = - k_{B} T l n (\sum_{i = 1}^{n} \frac{A_{i}}{w_{i} \sqrt{π / 2}} e x p (\frac{- 2 (r - r_{i})^{2}}{w_{i}^{2}}))

This analytical form is a suitable potential for obtaining mesoscale effective force fields which can reproduce target atomistic distributions (Milano)

The following coefficients must be defined for each bond type via the bond_coeff command as in the example above, or in the data file or restart files read by the read_data or read_restart commands:

$T$ temperature at which the potential was derived
$n$ (integer >=1)
$A_{1}$ (> 0, distance)
$w_{1}$ (> 0, distance)
$r_{1}$ (>= 0, distance)
…
$A_{n}$ (> 0, distance)
$w_{n}$ (> 0, distance)
$r_{n}$ (>= 0, distance)

Restrictions

This bond style can only be used if LAMMPS was built with the EXTRA-MOLECULE package. See the Build package doc page for more info.

Default

none

(Milano) G. Milano, S. Goudeau, F. Mueller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005).