bond_style gaussian command¶
bond_style gaussian bond_coeff 1 300.0 2 0.0128 0.375 3.37 0.0730 0.148 3.63
The gaussian bond style uses the potential:
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)
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.
(Milano) G. Milano, S. Goudeau, F. Mueller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005).