bond_style mm3 command

Syntax

bond_style mm3

Examples

bond_style mm3
bond_coeff 1 100.0 107.0

Description

The mm3 bond style uses the potential that is anharmonic in the bond as defined in (Allinger)

_images/bond_mm3.jpg

where r0 is the equilibrium value of the bond, and K is a prefactor. The anharmonic prefactors have units angstrom^(-n): -2.55 angstrom^(-1) and (7/12)2.55^2 angstrom^(-2). The code takes care of the necessary unit conversion for these factors internally. Note that the MM3 papers contains an error in Eq (1): (7/12)2.55 should be replaced with (7/12)2.55^2

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:

  • K (energy/distance^2)
  • r0 (distance)

Restrictions

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