[lammps-users] special bonds

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1

Hi everyone,

I would like to confirm if the “special_bond” command works for all pair style or just the LJ, as described in:
http://lammps.sandia.gov/doc/special_bonds.html

A special_bonds command with 3 coefficients sets the 1-2, 1-3, and 1-4 coefficients for both LJ and Coulombic terms to those values.

A special_bonds command with 6 coefficients sets the 1-2, 1-3, and 1-4 LJ coefficients to the first 3 values and the Coulombic coefficients to the last 3 values.

I hope it works with all pair types, but the last description seems to suggest it works with LJ only.

Thanks.

Lingti

2

Lingti,

The special_bonds command is applicable to all pair styles that are used as part of bonded force fields, not just LJ pair styles. The place you pointed to in the special_bonds docs should probably refer to vdw terms rather than LJ terms. If you’re wondering about a particular pair style, look for the “factor_lj” or “factor_coul” variables in the compute method. If either of them are there, the special_bonds command is applicable to that pair style.

Paul

3

Dear all,

Does anybody know some information about EAM potential for Mo, please leave me a message. Thanks!

AC

4

I use Finnis-Sinclair Mo potential (modified).

Z
AJING CAO wrote: